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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**
 hartrees
Energy at 0K-133.253322
Energy at 298.15K-133.257488
HF Energy-133.253322
Nuclear repulsion energy64.845842
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 B3PW91/6-31G**
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' 3473 3328 1.15      
2 A' 3293 3156 4.43      
3 A' 3181 3048 3.39      
4 A' 3062 2935 50.66      
5 A' 1525 1462 7.69      
6 A' 1468 1407 2.19      
7 A' 1366 1309 36.11      
8 A' 1265 1213 8.59      
9 A' 1121 1075 23.12      
10 A' 995 954 10.19      
11 A' 486 466 11.48      
12 A" 1050 1006 0.16      
13 A" 809 775 10.42      
14 A" 676 648 111.08      
15 A" 530 508 5.16      

Unscaled Zero Point Vibrational Energy (zpe) 12150.0 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 11644.5 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 B3PW91/6-31G**
ABC
2.08732 0.36664 0.31186

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.152 -0.377 0.000
N3 -1.192 -0.136 0.000
H4 0.144 1.506 0.000
H5 2.144 0.062 0.000
H6 1.053 -1.457 0.000
H7 -1.907 0.597 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39941.31461.09802.17302.15051.9153
C21.39942.35682.13571.08441.08513.2102
N31.31462.35682.11733.34202.60541.0236
H41.09802.13572.11732.46643.09972.2436
H52.17301.08443.34202.46641.87034.0858
H62.15051.08512.60543.09971.87033.6031
H71.91533.21021.02362.24364.08583.6031

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.540 C1 C2 H6 119.357
C1 N3 H7 109.367 C2 C1 N3 120.507
C2 C1 H4 117.038 N3 C1 H4 122.455
H5 C2 H6 119.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.069      
2 C -0.239      
3 N -0.481      
4 H 0.110      
5 H 0.138      
6 H 0.155      
7 H 0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.049 1.585 0.000 1.900
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.500 -2.807 0.000
y -2.807 -17.372 0.000
z 0.000 0.000 -19.762
Traceless
 xyz
x 2.066 -2.807 0.000
y -2.807 0.760 0.000
z 0.000 0.000 -2.826
Polar
3z2-r2-5.652
x2-y20.871
xy-2.807
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.384 -0.432 0.000
y -0.432 4.075 0.000
z 0.000 0.000 1.802


<r2> (average value of r2) Å2
<r2> 45.224
(<r2>)1/2 6.725

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-133.252968
Energy at 298.15K-133.257117
HF Energy-133.252968
Nuclear repulsion energy64.835673
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 B3PW91/6-31G**
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' 3422 3280 10.28      
2 A' 3272 3136 8.52      
3 A' 3163 3032 4.21      
4 A' 3129 2999 24.57      
5 A' 1508 1445 4.78      
6 A' 1463 1402 3.47      
7 A' 1393 1335 12.29      
8 A' 1251 1199 34.09      
9 A' 1148 1101 33.34      
10 A' 988 947 0.84      
11 A' 492 472 8.15      
12 A" 1081 1036 47.77      
13 A" 816 782 68.64      
14 A" 680 652 7.81      
15 A" 486 466 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 12147.0 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 11641.7 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 B3PW91/6-31G**
ABC
1.97450 0.36762 0.30992

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.130 -0.382 0.000
N3 -1.258 0.069 0.000
H4 0.169 1.527 0.000
H5 2.134 0.029 0.000
H6 1.026 -1.465 0.000
H7 -1.297 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40101.31381.09362.17402.16911.9114
C21.40102.43032.13741.08511.08742.4938
N31.31382.43032.04023.39222.75131.0274
H41.09362.13742.04022.47063.11202.8848
H52.17401.08513.39222.47061.85983.5697
H62.16911.08742.75133.11201.85982.3774
H71.91142.49381.02742.88483.56972.3774

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.446 C1 C2 H6 120.790
C1 N3 H7 108.848 C2 C1 N3 127.035
C2 C1 H4 117.389 N3 C1 H4 115.575
H5 C2 H6 117.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.084      
2 C -0.266      
3 N -0.474      
4 H 0.134      
5 H 0.144      
6 H 0.138      
7 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.132 -1.102 0.000 2.400
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.422 2.106 0.000
y 2.106 -16.007 0.000
z 0.000 0.000 -19.774
Traceless
 xyz
x -2.532 2.106 0.000
y 2.106 4.091 0.000
z 0.000 0.000 -1.559
Polar
3z2-r2-3.119
x2-y2-4.415
xy2.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.052 -0.078 0.000
y -0.078 4.263 0.000
z 0.000 0.000 1.806


<r2> (average value of r2) Å2
<r2> 45.258
(<r2>)1/2 6.727