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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 2A"
1 2 no CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-133.225432
Energy at 298.15K-133.229608
HF Energy-133.225432
Nuclear repulsion energy65.025202
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3477 3301 1.43      
2 A' 3315 3147 4.92      
3 A' 3207 3044 3.30      
4 A' 3095 2938 49.85      
5 A' 1543 1465 8.45      
6 A' 1481 1406 1.89      
7 A' 1381 1311 37.12      
8 A' 1272 1207 6.45      
9 A' 1138 1080 23.65      
10 A' 1004 953 10.40      
11 A' 486 461 11.32      
12 A" 1058 1004 0.20      
13 A" 816 774 12.52      
14 A" 682 647 111.30      
15 A" 541 514 7.27      

Unscaled Zero Point Vibrational Energy (zpe) 12247.4 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 11626.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G*
ABC
2.09476 0.36917 0.31386

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.149 -0.371 0.000
N3 -1.188 -0.141 0.000
H4 0.137 1.504 0.000
H5 2.139 0.068 0.000
H6 1.053 -1.449 0.000
H7 -1.906 0.586 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39301.31261.09522.16682.14301.9132
C21.39302.34812.13001.08261.08323.2011
N31.31262.34812.11223.33312.59471.0221
H41.09522.13002.11222.46303.09192.2392
H52.16681.08263.33312.46301.86634.0773
H62.14301.08322.59473.09191.86633.5913
H71.91323.20111.02212.23924.07733.5913

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.648 C1 C2 H6 119.337
C1 N3 H7 109.438 C2 C1 N3 120.396
C2 C1 H4 117.247 N3 C1 H4 122.356
H5 C2 H6 119.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.035      
2 C -0.318      
3 N -0.526      
4 H 0.144      
5 H 0.173      
6 H 0.189      
7 H 0.303      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.039 1.610 0.000 1.916
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.468 -2.831 0.000
y -2.831 -17.401 0.000
z 0.000 0.000 -19.778
Traceless
 xyz
x 2.121 -2.831 0.000
y -2.831 0.722 0.000
z 0.000 0.000 -2.843
Polar
3z2-r2-5.687
x2-y20.932
xy-2.831
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.344 -0.441 0.000
y -0.441 4.000 0.000
z 0.000 0.000 1.742


<r2> (average value of r2) Å2
<r2> 45.018
(<r2>)1/2 6.710

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-133.225123
Energy at 298.15K-133.229282
HF Energy-133.225123
Nuclear repulsion energy65.020500
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3423 3250 11.20      
2 A' 3295 3128 9.11      
3 A' 3189 3028 3.76      
4 A' 3162 3002 24.45      
5 A' 1527 1449 4.70      
6 A' 1476 1401 4.02      
7 A' 1403 1332 12.10      
8 A' 1262 1198 33.65      
9 A' 1167 1108 32.94      
10 A' 997 946 0.88      
11 A' 492 467 8.80      
12 A" 1090 1035 46.65      
13 A" 822 780 72.14      
14 A" 686 651 8.80      
15 A" 497 472 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 12244.0 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 11623.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G*
ABC
1.97909 0.37045 0.31204

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.126 -0.377 0.000
N3 -1.255 0.063 0.000
H4 0.162 1.525 0.000
H5 2.128 0.034 0.000
H6 1.023 -1.457 0.000
H7 -1.287 -0.962 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39461.31171.09082.16792.16141.9081
C21.39462.42082.13221.08311.08562.4832
N31.31172.42082.03543.38302.73891.0260
H41.09082.13222.03542.46803.10452.8785
H52.16791.08313.38302.46801.85603.5578
H62.16141.08562.73893.10451.85602.3631
H71.90812.48321.02602.87853.55782.3631

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.563 C1 C2 H6 120.742
C1 N3 H7 108.803 C2 C1 N3 126.857
C2 C1 H4 117.641 N3 C1 H4 115.502
H5 C2 H6 117.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.048      
2 C -0.346      
3 N -0.515      
4 H 0.168      
5 H 0.179      
6 H 0.173      
7 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.143 -1.096 0.000 2.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.475 2.091 0.000
y 2.091 -15.982 0.000
z 0.000 0.000 -19.791
Traceless
 xyz
x -2.588 2.091 0.000
y 2.091 4.151 0.000
z 0.000 0.000 -1.563
Polar
3z2-r2-3.125
x2-y2-4.493
xy2.091
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.007 -0.096 0.000
y -0.096 4.197 0.000
z 0.000 0.000 1.745


<r2> (average value of r2) Å2
<r2> 45.046
(<r2>)1/2 6.712