Difference between revisions of "Ibarramyes"
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3 1 -0.50 -0.29 0.00 0.60 0.36 0.00 0.36 0.19 0.00 | 3 1 -0.50 -0.29 0.00 0.60 0.36 0.00 0.36 0.19 0.00 | ||
4 1 0.50 -0.29 0.00 0.60 -0.36 0.00 -0.36 0.19 0.00 | 4 1 0.50 -0.29 0.00 0.60 -0.36 0.00 -0.36 0.19 0.00 | ||
| + | |||
| + | </pre> | ||
| + | |||
| + | ==NH<sub>3</sub>BH<ub>3</sub> Molecule== | ||
| + | ===calculation data=== | ||
| + | {| class="wikitable" | ||
| + | |Name of submitted log file|| MI_NH3BH3_opt.LOG | ||
| + | |- | ||
| + | |Molecule|| NH<sub>3</sub>BH<sub>3</sub> | ||
| + | |- | ||
| + | |Method|| RB3LYP | ||
| + | |- | ||
| + | |Basis set|| 6-31G(d,p) | ||
| + | |- | ||
| + | |Final energy|| - | ||
| + | |- | ||
| + | |RMS gradient|| - | ||
| + | |- | ||
| + | |Point group|| - | ||
| + | |} | ||
| + | |||
| + | ===Item Table=== | ||
| + | <pre> | ||
| + | Item Value Threshold Converged? | ||
| + | Maximum Force 0.000002 0.000015 YES | ||
| + | RMS Force 0.000001 0.000010 YES | ||
| + | Maximum Displacement 0.000021 0.000060 YES | ||
| + | RMS Displacement 0.000009 0.000040 YES | ||
| + | |||
| + | |||
| + | 1 2 3 | ||
| + | A A A | ||
| + | Frequencies -- 263.3534 632.9708 638.4420 | ||
| + | Red. masses -- 1.0078 5.0021 1.0452 | ||
| + | Frc consts -- 0.0412 1.1808 0.2510 | ||
| + | IR Inten -- 0.0000 14.0108 3.5497 | ||
| + | Atom AN X Y Z X Y Z X Y Z | ||
| + | 1 1 0.00 0.01 0.36 0.29 -0.03 0.00 0.44 0.10 0.04 | ||
| + | 2 1 0.00 0.31 -0.19 0.29 0.02 0.03 -0.33 0.13 0.01 | ||
| + | 3 1 0.00 -0.32 -0.18 0.29 0.02 -0.03 -0.10 0.14 0.05 | ||
| + | 4 1 0.00 0.01 0.45 -0.36 0.00 0.00 0.56 0.17 0.06 | ||
| + | 5 1 0.00 -0.39 -0.22 -0.36 0.00 0.00 -0.13 0.20 0.07 | ||
| + | 6 1 0.00 0.38 -0.23 -0.36 0.00 0.00 -0.43 0.19 0.03 | ||
| + | 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 -0.01 | ||
| + | 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 -0.01 | ||
| + | 4 5 6 | ||
| + | A A A | ||
| + | Frequencies -- 638.5038 1069.1625 1069.1794 | ||
| + | Red. masses -- 1.0452 1.3347 1.3347 | ||
| + | Frc consts -- 0.2511 0.8989 0.8989 | ||
| + | IR Inten -- 3.5466 40.5061 40.5107 | ||
| + | Atom AN X Y Z X Y Z X Y Z | ||
| + | 1 1 -0.13 -0.03 0.15 0.58 0.04 0.07 -0.26 -0.01 0.15 | ||
| + | 2 1 -0.31 -0.06 0.12 -0.51 0.10 -0.02 -0.37 -0.10 0.09 | ||
| + | 3 1 0.45 -0.02 0.11 -0.07 0.15 0.08 0.63 0.00 0.04 | ||
| + | 4 1 -0.17 -0.05 0.20 -0.41 -0.06 -0.05 0.18 0.03 -0.12 | ||
| + | 5 1 0.57 -0.04 0.17 0.05 -0.11 -0.06 -0.44 0.02 -0.07 | ||
| + | 6 1 -0.40 -0.07 0.18 0.36 -0.09 -0.01 0.26 0.07 -0.09 | ||
| + | 7 5 0.00 0.01 -0.03 0.00 -0.12 -0.05 0.00 0.05 -0.12 | ||
| + | 8 7 0.00 0.01 -0.05 0.00 0.10 0.04 0.00 -0.04 0.10 | ||
| + | 7 8 9 | ||
| + | A A A | ||
| + | Frequencies -- 1196.1906 1203.5375 1203.5588 | ||
| + | Red. masses -- 1.1451 1.0608 1.0608 | ||
| + | Frc consts -- 0.9654 0.9053 0.9053 | ||
| + | IR Inten -- 108.9560 3.4683 3.4681 | ||
| + | Atom AN X Y Z X Y Z X Y Z | ||
| + | 1 1 0.55 0.17 0.00 -0.18 -0.10 -0.57 -0.21 -0.09 0.49 | ||
| + | 2 1 0.55 -0.09 -0.15 -0.09 0.63 -0.33 0.27 0.15 -0.24 | ||
| + | 3 1 0.55 -0.08 0.15 0.28 0.06 0.18 -0.05 0.66 0.33 | ||
| + | 4 1 -0.02 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 | ||
| + | 5 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 | ||
| + | 6 1 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 | ||
| + | 7 5 -0.11 0.00 0.00 0.00 -0.05 0.06 0.00 -0.06 -0.05 | ||
| + | 8 7 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 | ||
| + | 10 11 12 | ||
| + | A A A | ||
| + | Frequencies -- 1328.8294 1676.0351 1676.0418 | ||
| + | Red. masses -- 1.1792 1.0555 1.0555 | ||
| + | Frc consts -- 1.2268 1.7470 1.7470 | ||
| + | IR Inten -- 113.6263 27.5647 27.5648 | ||
| + | Atom AN X Y Z X Y Z X Y Z | ||
| + | 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 | ||
| + | 2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 | ||
| + | 3 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 | ||
| + | 4 1 0.53 0.21 0.00 -0.23 -0.11 0.46 -0.17 -0.10 -0.59 | ||
| + | 5 1 0.53 -0.10 0.19 -0.04 0.66 0.34 0.28 0.01 0.18 | ||
| + | 6 1 0.53 -0.11 -0.18 0.26 0.18 -0.27 -0.11 0.62 -0.31 | ||
| + | 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 | ||
| + | 8 7 -0.11 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.04 0.05 | ||
| + | 13 14 15 | ||
| + | A A A | ||
| + | Frequencies -- 2471.9755 2532.0644 2532.0918 | ||
| + | Red. masses -- 1.0218 1.1176 1.1176 | ||
| + | Frc consts -- 3.6789 4.2217 4.2218 | ||
| + | IR Inten -- 67.2020 231.2493 231.2395 | ||
| + | Atom AN X Y Z X Y Z X Y Z | ||
| + | 1 1 -0.15 0.56 -0.01 0.01 -0.04 -0.01 -0.21 0.78 -0.02 | ||
| + | 2 1 -0.15 -0.29 -0.48 0.18 0.35 0.56 0.12 0.21 0.37 | ||
| + | 3 1 -0.15 -0.27 0.49 -0.19 -0.34 0.61 0.10 0.16 -0.32 | ||
| + | 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 | ||
| + | 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 | ||
| + | 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 | ||
| + | 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 | ||
| + | 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 | ||
| + | 16 17 18 | ||
| + | A A A | ||
| + | Frequencies -- 3464.0944 3581.1221 3581.1454 | ||
| + | Red. masses -- 1.0270 1.0921 1.0921 | ||
| + | Frc consts -- 7.2611 8.2518 8.2519 | ||
| + | IR Inten -- 2.5107 27.9530 27.9537 | ||
| + | Atom AN X Y Z X Y Z X Y Z | ||
| + | 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 | ||
| + | 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 | ||
| + | 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 | ||
| + | 4 1 -0.18 0.55 -0.01 -0.28 0.76 -0.01 0.00 0.01 -0.02 | ||
| + | 5 1 -0.18 -0.26 0.48 0.15 0.18 -0.35 -0.24 -0.32 0.57 | ||
| + | 6 1 -0.18 -0.28 -0.47 0.14 0.18 0.33 0.25 0.35 0.57 | ||
| + | 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 | ||
| + | 8 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 | ||
</pre> | </pre> | ||
Revision as of 03:36, 22 May 2026
Contents
lab marking
You have a good working wiki. It would be good if you round off reported values to correct significant figures and report values of wavenumber in your answers as well. If you have any specific questions, do email Prof. Hunt
NH3 Molecule
calculation data
| Name of submitted log file | NH3_OPTF_POP_MI_CHEM307.LOG |
| Molecule | NH3 |
| Method | RB3LYP |
| Basis set | 6-31G(d,p) |
| Final energy | -56.557769 |
| RMS gradient | 1.53e-07 |
| Point group | C3v |
Item Table
Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000001 0.000040 YES
Optimized molecule image
Jmol rotatable molecule
logfile: Media:NH3_OPTF_POP_MI_CHEM307.LOG
Optimized NH molecule |
Important geometric parameters
Optimized bond distance and angle for NH3
r(N-H)=1.018Â
θ (H-N-H)=106°
Logfile Information
Low frequencies --- -5.6864 -3.6131 -3.6124 -0.0014 0.0045 0.0162 Low frequencies --- 1089.3674 1693.9284 1693.9284
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| wavenumber(cm-1) | 1089 | 1693 | 1693 | 3461 | 3589 | 3589 |
| Symmetry | A1 | E | E | A1 | E | E |
| intensity(arbitrary units) | 145 | 14 | 14 | 1 | 0.3 | 0.3 |
IR Spectrum of NH3
Charge Analysis of NH3
| Atom | charge |
| N | 0.375 |
| H | -1.125 |
N2F2 Molecule
Calculation Data
| Name of submitted log file | MI_N2F2_OPTF_POP_CHEM307.LOG |
| Molecule | N2F2 |
| Method | RB3LYP |
| Basis set | 6-31G(d,p) |
| Final energy | -309.01241 |
| RMS gradient | 3.17e-07 |
| Point group | C2v |
Item Table and Low Frequencies
Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES
Low frequencies --- 0.0005 0.0005 0.0013 3.2233 4.3533 5.0998 Low frequencies --- 347.8772 561.2472 771.6105
Optimized molecule image
Jmol rotatable molecule
logfile: Media:MI_N2F2_OPTF_POP_CHEM307.LOG
Optimized NF molecule |
Important geometric parameters
Optimized bond distance and angle for N2F2
r(N-F)=1.391Â
r(N=N)1.220Â
θ (F-N=N)=35°
Logfile Information
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| wavenumber(cm-1) | 348 | 561 | 772 | 949 | 987 | 1637 |
| Symmetry | A1 | A2 | B2 | A1 | B2 | A1 |
| intensity(arbitrary units) | 0.6 | 0 | 75 | 75 | 81 | 21 |
IR Spectrum of N2F2
Charge Analysis of N2F2
| Atom | charge |
| N | 0.215 |
| F | -0.215 |
Molecular Orbitals
Additional Questions about N2F2
Q. How many vibrations are expected from the 3N-6 rule?
A. N2F2 has 4 atoms, therefore 3(4)-6=6; so 6 vibrations are expected.
Q. Why are there only 4 peaks in the IR spectrum?
A. There are 6 vibrational modes but due to its symmetry, some modes have 0 intensity. Only the modes that can change the dipole moment will appear visible on the IR spectrum.
Q. Which vibration is the asymmetric N-F stretch?
A. The vibration at 949cm-1
Q. What is the nature of the highest energy vibration
A. The N=N stretch
Q. Which MOs are core orbital MOs?
A. MO 1 and MO 2 are for the S orbitals for the F, and MO 3 and MO 4 for the S orbitals for the N
Computational Lab 2
BH3 Molecule
calculation data
| Name of submitted log file | NH3_OPTF_POP_MI_CHEM307.LOG |
| Molecule | BH3 |
| Method | RB3LYP |
| Basis set | 6-31G(d,p) |
| Final energy | -26.615324 |
| RMS gradient | 0.000002 |
| Point group | D3H |
Item Table
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
1 2 3
A2" ?A ?A
Frequencies -- 1162.9745 1213.1390 1213.1392
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9986 0.9600 0.9600
IR Inten -- 92.5682 14.0550 14.0544
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 -0.16 -0.10 0.00 0.00 0.00 -0.10 0.00
2 1 0.00 0.00 0.57 0.81 0.00 0.00 0.00 -0.08 0.00
3 1 0.00 0.00 0.57 0.14 -0.39 0.00 -0.39 0.59 0.00
4 1 0.00 0.00 0.57 0.14 0.39 0.00 0.39 0.59 0.00
4 5 6
?B ?A ?A
Frequencies -- 2582.5813 2715.7180 2715.7189
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9604 4.8987 4.8987
IR Inten -- 0.0000 126.3320 126.3260
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 -0.11 0.00
2 1 0.00 0.58 0.00 -0.02 0.00 0.00 0.00 0.81 0.00
3 1 -0.50 -0.29 0.00 0.60 0.36 0.00 0.36 0.19 0.00
4 1 0.50 -0.29 0.00 0.60 -0.36 0.00 -0.36 0.19 0.00
NH3BH<ub>3 Molecule
calculation data
| Name of submitted log file | MI_NH3BH3_opt.LOG |
| Molecule | NH3BH3 |
| Method | RB3LYP |
| Basis set | 6-31G(d,p) |
| Final energy | - |
| RMS gradient | - |
| Point group | - |
Item Table
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000021 0.000060 YES
RMS Displacement 0.000009 0.000040 YES
1 2 3
A A A
Frequencies -- 263.3534 632.9708 638.4420
Red. masses -- 1.0078 5.0021 1.0452
Frc consts -- 0.0412 1.1808 0.2510
IR Inten -- 0.0000 14.0108 3.5497
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 0.01 0.36 0.29 -0.03 0.00 0.44 0.10 0.04
2 1 0.00 0.31 -0.19 0.29 0.02 0.03 -0.33 0.13 0.01
3 1 0.00 -0.32 -0.18 0.29 0.02 -0.03 -0.10 0.14 0.05
4 1 0.00 0.01 0.45 -0.36 0.00 0.00 0.56 0.17 0.06
5 1 0.00 -0.39 -0.22 -0.36 0.00 0.00 -0.13 0.20 0.07
6 1 0.00 0.38 -0.23 -0.36 0.00 0.00 -0.43 0.19 0.03
7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 -0.01
8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 -0.01
4 5 6
A A A
Frequencies -- 638.5038 1069.1625 1069.1794
Red. masses -- 1.0452 1.3347 1.3347
Frc consts -- 0.2511 0.8989 0.8989
IR Inten -- 3.5466 40.5061 40.5107
Atom AN X Y Z X Y Z X Y Z
1 1 -0.13 -0.03 0.15 0.58 0.04 0.07 -0.26 -0.01 0.15
2 1 -0.31 -0.06 0.12 -0.51 0.10 -0.02 -0.37 -0.10 0.09
3 1 0.45 -0.02 0.11 -0.07 0.15 0.08 0.63 0.00 0.04
4 1 -0.17 -0.05 0.20 -0.41 -0.06 -0.05 0.18 0.03 -0.12
5 1 0.57 -0.04 0.17 0.05 -0.11 -0.06 -0.44 0.02 -0.07
6 1 -0.40 -0.07 0.18 0.36 -0.09 -0.01 0.26 0.07 -0.09
7 5 0.00 0.01 -0.03 0.00 -0.12 -0.05 0.00 0.05 -0.12
8 7 0.00 0.01 -0.05 0.00 0.10 0.04 0.00 -0.04 0.10
7 8 9
A A A
Frequencies -- 1196.1906 1203.5375 1203.5588
Red. masses -- 1.1451 1.0608 1.0608
Frc consts -- 0.9654 0.9053 0.9053
IR Inten -- 108.9560 3.4683 3.4681
Atom AN X Y Z X Y Z X Y Z
1 1 0.55 0.17 0.00 -0.18 -0.10 -0.57 -0.21 -0.09 0.49
2 1 0.55 -0.09 -0.15 -0.09 0.63 -0.33 0.27 0.15 -0.24
3 1 0.55 -0.08 0.15 0.28 0.06 0.18 -0.05 0.66 0.33
4 1 -0.02 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.01
5 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01
6 1 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00
7 5 -0.11 0.00 0.00 0.00 -0.05 0.06 0.00 -0.06 -0.05
8 7 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01
10 11 12
A A A
Frequencies -- 1328.8294 1676.0351 1676.0418
Red. masses -- 1.1792 1.0555 1.0555
Frc consts -- 1.2268 1.7470 1.7470
IR Inten -- 113.6263 27.5647 27.5648
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01
2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01
3 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00
4 1 0.53 0.21 0.00 -0.23 -0.11 0.46 -0.17 -0.10 -0.59
5 1 0.53 -0.10 0.19 -0.04 0.66 0.34 0.28 0.01 0.18
6 1 0.53 -0.11 -0.18 0.26 0.18 -0.27 -0.11 0.62 -0.31
7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01
8 7 -0.11 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.04 0.05
13 14 15
A A A
Frequencies -- 2471.9755 2532.0644 2532.0918
Red. masses -- 1.0218 1.1176 1.1176
Frc consts -- 3.6789 4.2217 4.2218
IR Inten -- 67.2020 231.2493 231.2395
Atom AN X Y Z X Y Z X Y Z
1 1 -0.15 0.56 -0.01 0.01 -0.04 -0.01 -0.21 0.78 -0.02
2 1 -0.15 -0.29 -0.48 0.18 0.35 0.56 0.12 0.21 0.37
3 1 -0.15 -0.27 0.49 -0.19 -0.34 0.61 0.10 0.16 -0.32
4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00
5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00
6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00
7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 17 18
A A A
Frequencies -- 3464.0944 3581.1221 3581.1454
Red. masses -- 1.0270 1.0921 1.0921
Frc consts -- 7.2611 8.2518 8.2519
IR Inten -- 2.5107 27.9530 27.9537
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00
2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01
3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01
4 1 -0.18 0.55 -0.01 -0.28 0.76 -0.01 0.00 0.01 -0.02
5 1 -0.18 -0.26 0.48 0.15 0.18 -0.35 -0.24 -0.32 0.57
6 1 -0.18 -0.28 -0.47 0.14 0.18 0.33 0.25 0.35 0.57
7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08
