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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-133.245692
Energy at 298.15K-133.249854
HF Energy-133.245692
Nuclear repulsion energy64.821930
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' 3451 3302 2.27      
2 A' 3297 3155 5.17      
3 A' 3190 3052 3.89      
4 A' 3069 2936 53.39      
5 A' 1535 1468 8.01      
6 A' 1477 1413 2.25      
7 A' 1375 1315 37.18      
8 A' 1272 1217 7.58      
9 A' 1127 1079 22.65      
10 A' 1001 957 9.78      
11 A' 487 466 11.62      
12 A" 1051 1005 0.25      
13 A" 806 771 10.93      
14 A" 679 650 115.79      
15 A" 531 508 5.39      

Unscaled Zero Point Vibrational Energy (zpe) 12174.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11647.0 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
2.08662 0.36635 0.31164

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 -1.193 -0.136 0.000
H4 0.143 1.507 0.000
H5 2.145 0.062 0.000
H6 1.055 -1.458 0.000
H7 -1.909 0.597 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39971.31491.09832.17422.15191.9172
C21.39972.35742.13671.08501.08553.2123
N31.31492.35742.11733.34332.60751.0247
H41.09832.13672.11732.46853.10162.2447
H52.17421.08503.34332.46851.87014.0888
H62.15191.08552.60753.10161.87013.6063
H71.91723.21231.02472.24474.08883.6063

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.578 C1 C2 H6 119.431
C1 N3 H7 109.433 C2 C1 N3 120.514
C2 C1 H4 117.084 N3 C1 H4 122.402
H5 C2 H6 118.992
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 0.032      
2 C -0.330      
3 N -0.531      
4 H 0.149      
5 H 0.178      
6 H 0.195      
7 H 0.306      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.055 1.611 0.000 1.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.477 -2.856 0.000
y -2.856 -17.369 0.000
z 0.000 0.000 -19.815
Traceless
 xyz
x 2.115 -2.856 0.000
y -2.856 0.778 0.000
z 0.000 0.000 -2.892
Polar
3z2-r2-5.785
x2-y20.891
xy-2.856
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.336 -0.426 0.000
y -0.426 4.028 0.000
z 0.000 0.000 1.751


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

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-133.245361
Energy at 298.15K-133.249504
HF Energy-133.245361
Nuclear repulsion energy64.806145
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' 3399 3252 12.63      
2 A' 3276 3134 9.52      
3 A' 3172 3035 4.75      
4 A' 3139 3003 25.45      
5 A' 1518 1453 4.66      
6 A' 1472 1408 3.83      
7 A' 1399 1338 13.44      
8 A' 1260 1205 33.98      
9 A' 1154 1104 31.85      
10 A' 993 950 0.72      
11 A' 492 471 8.20      
12 A" 1084 1037 49.01      
13 A" 815 780 72.86      
14 A" 681 652 6.91      
15 A" 487 466 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 12170.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11643.7 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
1.97393 0.36721 0.30961

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 -1.259 0.069 0.000
H4 0.166 1.527 0.000
H5 2.135 0.030 0.000
H6 1.028 -1.465 0.000
H7 -1.299 -0.959 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40141.31431.09362.17522.17061.9139
C21.40142.43132.13891.08561.08792.4971
N31.31432.43132.03923.39402.75411.0285
H41.09362.13892.03922.47363.11422.8860
H52.17521.08563.39402.47361.85973.5736
H62.17061.08792.75413.11421.85972.3821
H71.91392.49711.02852.88603.57362.3821

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.482 C1 C2 H6 120.866
C1 N3 H7 108.945 C2 C1 N3 127.066
C2 C1 H4 117.490 N3 C1 H4 115.444
H5 C2 H6 117.652
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 0.044      
2 C -0.358      
3 N -0.521      
4 H 0.173      
5 H 0.185      
6 H 0.179      
7 H 0.297      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.153 -1.118 0.000 2.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.466 2.138 0.000
y 2.138 -15.977 0.000
z 0.000 0.000 -19.829
Traceless
 xyz
x -2.563 2.138 0.000
y 2.138 4.170 0.000
z 0.000 0.000 -1.607
Polar
3z2-r2-3.215
x2-y2-4.489
xy2.138
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.014 -0.082 0.000
y -0.082 4.215 0.000
z 0.000 0.000 1.754


<r2> (average value of r2) Å2
<r2> 45.309
(<r2>)1/2 6.731