Clauseluke

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lab marking

It would be good if you round off reported values to correct significant figures and report values of wavenumber in your answers as well. Please pay a bit more attention to overall formatting. overall a decent attempt. Also, you have uploaded an incorrect file for N2F2. If you have any specific questions, do email Prof. Hunt

NH3 Molecule

calculation data

name of submitted log file lukeclausenNH3optfpop.log
molecule NH3
method RB3LYP
basis set 6-31G(d,p)
final energy -56.557769
RMS gradient 0.000000153
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

Optimised molecule image

LdcoptfNH3.png

media:LUKECLAUSENNH3OPTFPOP.LOG

3d model of my NH3

Important geometric parameters

Optimised bond distance and angle for NH3
r(N-H)=1.018Â
θ(H-N-H)106°

IR NH2

LUKECLAUSENNH3OPTFPOP ir.png

molecule NH3
mode 1 2 3 4 5 6
frequency(cm-1) 1089.37 1693.93 1693.93 3461.38 3589.93 3589.93
intensity 145.4277 13.5571 13.5572 1.0593 0.2699 0.2699
symmetry A1 E E A1 E E 
 Low frequencies ---   -5.6864   -3.6131   -3.6124    0.0017    0.0048    0.0162
 Low frequencies --- 1089.3674 1693.9284 1693.9284

media:LUKECLAUSENNH3OPTFPOP.LOG

charges and MO

ChargesNH3ldc.png

Project Molecule

name of submitted log file lukeclausenN2F2optfpop.log
molecule N2F2
method RB3LYP
basis set 6-31G(d,p)
final energy -309.01241
RMS gradient 0.000000317
point group C2v

Item Table

         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

Optimised molecule image

LDCoptfN2F2.png

media:LUKECLAUSENN2F2OPTFPOP.LOG

3d model of my N2F2

Important geometric parameters

Optimised bond distance and angle for N2F2
r(N-F)=1.28Â
r(N-N)=1.23Â
θ(N-N-F)120.0°

IR N2F2

LUKECLAUSENN2F2OPTFPOP ir.png

molecule N2F2
mode 1 2 3 4 5 6
frequency(cm-1) 347.8772 561.2472 771.6105 949.4548 987.2543 1636.6075
intensity 0.6108 0.000 74.7044 75.4125 81.1265 20.5391
symmetry A1 A2 B2 A1 B2 A1 
 Low frequencies ---   -0.0015   -0.0012   -0.0010    3.2225    4.3532    5.1001
 Low frequencies ---  347.8772  561.2472  771.6105

IR questions

How many vibrations are expected from the 3N-6 rule?

3N-6 -> (3*4)-6 = 6 vibrations

Why are there only 4 peaks in the IR spectrum?

Even though there being 6 vibrational modes only some of these are IR active such as symmetric vibrations because cis-N2F2 is small and highly symmetrical some of the movements have no or very little change in dipole moment, and do not appear. they might also just be too small

Which vibration is the asymmetric N-F stretch?

Vibration 3

What is the nature of the highest energy vibration? N=N stretch, they move together and then pull apart

MO and Charges

LukeclausenN2F2Orbitlal9MO.png

LDCoptfN2F2 charges.png

Mo9 ldc.jpg

Lcao ldc.jpg

the F - N bonds are showing because they are long and weak and as a result the software doesnt visualise them

the core orbital is n= 1, s orbital

charge range

-0.197 to 0.197

comp chem lab2

NH3 Molecule

calculation data

name of submitted log file lukeclausenNH3optfpop.log
molecule NH3
method RB3LYP
basis set 6-31G(d,p)
final energy -56.557769
RMS gradient 0.000000153
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

Optimised molecule image

LdcoptfNH3.png

media:LUKECLAUSENNH3OPTFPOP.LOG

3d model of my NH3

Important geometric parameters

Optimised bond distance and angle for NH3
r(N-H)=1.018Â
θ(H-N-H)106°

IR NH2

LUKECLAUSENNH3OPTFPOP ir.png

molecule NH3
mode 1 2 3 4 5 6
frequency(cm-1) 1089.37 1693.93 1693.93 3461.38 3589.93 3589.93
intensity 145.4277 13.5571 13.5572 1.0593 0.2699 0.2699
symmetry A1 E E A1 E E 
 Low frequencies ---   -5.6864   -3.6131   -3.6124    0.0017    0.0048    0.0162
 Low frequencies --- 1089.3674 1693.9284 1693.9284

media:LUKECLAUSENNH3OPTFPOP.LOG

charges and MO

ChargesNH3ldc.png

BH3 molecule

media:LDC_BH3_OPTF_REAL.LOG

3d model of my BH3

Calculation Data

name of submitted log file :LDC_BH3_OPTF_REAL
molecule BH3
method RB3LYP
basis set 6-31G(d,p)
final energy -26.6153
RMS gradient 0.000000013
point group D3H

Item Table

Item 	Value	 Threshold Converged?
Maximum Force 	0.000000   0.000015   YES
RMS Force	 0.000000   0.000010    YES
Maximum Displacement	 0.000000   0.000060 YES
RMS Displacement	 0.000000   0.000040 YES 
RMS Displacement 0.000033 0.000040 YES

Important Geometric Parameters

Optimised bond distance and angle for BH3
r(B-H)= 1.19Â
θ(H-B-H)= 120°

Vibrations

Full mass-weighted force constant matrix: 

 Low frequencies ---  -9.3466 -9.3312   -0.0721 -0.0009 0.5366 2.5570
Low frequencies --- 1162.9903 1213.1496 1213.1498


=NH3BH3 molecule

media:LDC_H3NBH3_OPTF_REAL.LOG

3d model of my NH3BH3 molecule
energy
Et=ENH3BH3- (ENH3+EBH3)
Et=-83.224689-(-56.557769-26.615324)
Et=-0.051596 hartree
ENH3BH3 = -83.224689 (Electronice energy hartree) 46.384 (thermal energy kcal/mol)
ENH3 = -56.557769 (Electronice energy hartree) 23.409 (thermal energy kcal/mol)
EBH3 = -26.615324 (Electronice energy hartree) 18.397 (thermal energy kcal/mol)
Et=46.384-(23.409+18.397)
Et=-4.578 kcal/mol

Me3NHCl molecule

media:ME3NHC SCAN LDC NOTHF.LOG

3d model of my ME3NHCl molecule
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