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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

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

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-132.505051
Energy at 298.15K-132.509248
HF Energy-132.505051
Nuclear repulsion energy64.578439
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 B3PW91/3-21G*
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' 3300 3166 6.95      
2 A' 3290 3156 4.58      
3 A' 3181 3051 2.71      
4 A' 3054 2930 45.99      
5 A' 1534 1472 9.08      
6 A' 1486 1426 13.92      
7 A' 1325 1272 39.66      
8 A' 1234 1184 0.74      
9 A' 1112 1067 26.17      
10 A' 1006 965 14.96      
11 A' 491 471 12.03      
12 A" 1061 1018 0.48      
13 A" 837 803 26.93      
14 A" 683 655 129.91      
15 A" 555 532 14.54      

Unscaled Zero Point Vibrational Energy (zpe) 12074.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11584.1 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 B3PW91/3-21G*
ABC
2.06795 0.36452 0.30989

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
C2 1.161 -0.349 0.000
N3 -1.194 -0.166 0.000
H4 0.134 1.510 0.000
H5 2.145 0.105 0.000
H6 1.071 -1.430 0.000
H7 -1.955 0.541 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39361.33141.09622.16832.13941.9582
C21.39362.36222.12381.08391.08443.2399
N31.33142.36222.13903.35032.59411.0381
H41.09622.12382.13902.45323.08562.3029
H52.16831.08393.35032.45321.87294.1227
H62.13941.08442.59413.08561.87293.6108
H71.95823.23991.03812.30294.12273.6108

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.643 C1 C2 H6 118.866
C1 N3 H7 110.860 C2 C1 N3 120.171
C2 C1 H4 116.570 N3 C1 H4 123.259
H5 C2 H6 119.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.030      
2 C -0.380      
3 N -0.515      
4 H 0.203      
5 H 0.217      
6 H 0.239      
7 H 0.267      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.830 1.677 0.000 1.871
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.106 -2.908 0.000
y -2.908 -17.631 0.000
z 0.000 0.000 -20.074
Traceless
 xyz
x 2.747 -2.908 0.000
y -2.908 0.459 0.000
z 0.000 0.000 -3.205
Polar
3z2-r2-6.411
x2-y21.525
xy-2.908
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.007 -0.444 0.000
y -0.444 3.702 0.000
z 0.000 0.000 1.371


<r2> (average value of r2) Å2
<r2> 45.481
(<r2>)1/2 6.744

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-132.505606
Energy at 298.15K-132.509781
HF Energy-132.505606
Nuclear repulsion energy64.484967
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 B3PW91/3-21G*
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' 3266 3134 11.76      
2 A' 3239 3108 24.75      
3 A' 3161 3033 3.45      
4 A' 3143 3015 14.83      
5 A' 1531 1468 7.10      
6 A' 1459 1399 6.00      
7 A' 1392 1336 37.21      
8 A' 1191 1142 4.57      
9 A' 1150 1103 54.64      
10 A' 1007 966 0.24      
11 A' 493 473 7.68      
12 A" 1090 1046 56.63      
13 A" 848 813 87.64      
14 A" 686 658 11.96      
15 A" 503 482 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 12078.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11588.1 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 B3PW91/3-21G*
ABC
1.98036 0.36208 0.30611

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.442 0.000
C2 1.144 -0.355 0.000
N3 -1.271 0.044 0.000
H4 0.147 1.522 0.000
H5 2.135 0.087 0.000
H6 1.074 -1.440 0.000
H7 -1.325 -0.998 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39441.33161.09002.16382.16701.9567
C21.39442.44752.12571.08461.08712.5512
N31.33162.44752.04793.40552.77521.0434
H41.09002.12572.04792.45173.10392.9183
H52.16381.08463.40552.45171.85883.6255
H62.16701.08712.77523.10391.85882.4396
H71.95672.55121.04342.91833.62552.4396

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.082 C1 C2 H6 121.193
C1 N3 H7 110.364 C2 C1 N3 127.741
C2 C1 H4 117.132 N3 C1 H4 115.127
H5 C2 H6 117.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.021      
2 C -0.410      
3 N -0.507      
4 H 0.238      
5 H 0.224      
6 H 0.218      
7 H 0.259      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.060 -1.201 0.000 2.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.563 2.236 0.000
y 2.236 -15.938 0.000
z 0.000 0.000 -20.098
Traceless
 xyz
x -2.545 2.236 0.000
y 2.236 4.392 0.000
z 0.000 0.000 -1.848
Polar
3z2-r2-3.696
x2-y2-4.625
xy2.236
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.576 0.021 0.000
y 0.021 3.951 0.000
z 0.000 0.000 1.350


<r2> (average value of r2) Å2
<r2> 45.763
(<r2>)1/2 6.765