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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYP/6-311G*

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 B3LYP/6-311G*
 hartrees
Energy at 0K-133.331177
Energy at 298.15K-133.335359
HF Energy-133.331177
Nuclear repulsion energy64.900228
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 B3LYP/6-311G*
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' 3439 3323 2.71      
2 A' 3257 3147 8.66      
3 A' 3151 3044 5.48      
4 A' 3035 2932 61.95      
5 A' 1526 1475 9.73      
6 A' 1467 1418 4.58      
7 A' 1364 1318 42.01      
8 A' 1257 1214 4.41      
9 A' 1118 1080 23.34      
10 A' 1003 969 9.95      
11 A' 493 477 11.57      
12 A" 1050 1015 0.00      
13 A" 811 784 12.86      
14 A" 679 656 115.25      
15 A" 535 517 8.02      

Unscaled Zero Point Vibrational Energy (zpe) 12092.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11684.9 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 B3LYP/6-311G*
ABC
2.10143 0.36657 0.31213

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.153 -0.373 0.000
N3 -1.192 -0.137 0.000
H4 0.138 1.504 0.000
H5 2.143 0.066 0.000
H6 1.058 -1.453 0.000
H7 -1.911 0.589 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39681.31401.09692.17102.14701.9193
C21.39682.35672.13381.08311.08383.2118
N31.31402.35672.11233.34102.60621.0222
H41.09692.13382.11232.46693.09642.2443
H52.17101.08313.34102.46691.86674.0877
H62.14701.08382.60623.09641.86673.6035
H71.91933.21181.02222.24434.08773.6035

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.680 C1 C2 H6 119.352
C1 N3 H7 109.851 C2 C1 N3 120.741
C2 C1 H4 117.156 N3 C1 H4 122.103
H5 C2 H6 118.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.062      
2 C -0.385      
3 N -0.445      
4 H 0.176      
5 H 0.215      
6 H 0.224      
7 H 0.276      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.011 1.648 0.000 1.934
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.913 -2.851 0.000
y -2.851 -17.802 0.000
z 0.000 0.000 -20.322
Traceless
 xyz
x 2.149 -2.851 0.000
y -2.851 0.815 0.000
z 0.000 0.000 -2.965
Polar
3z2-r2-5.930
x2-y20.889
xy-2.851
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.605 -0.453 0.000
y -0.453 4.283 0.000
z 0.000 0.000 2.227


<r2> (average value of r2) Å2
<r2> 45.488
(<r2>)1/2 6.745

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-133.330386
Energy at 298.15K-133.334549
HF Energy-133.330386
Nuclear repulsion energy64.881254
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 B3LYP/6-311G*
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' 3382 3268 15.35      
2 A' 3236 3127 14.46      
3 A' 3134 3028 6.66      
4 A' 3102 2998 27.86      
5 A' 1509 1458 6.69      
6 A' 1462 1413 4.44      
7 A' 1386 1340 15.66      
8 A' 1247 1205 38.88      
9 A' 1145 1107 26.00      
10 A' 993 959 0.35      
11 A' 497 480 8.72      
12 A" 1078 1042 56.19      
13 A" 821 793 74.31      
14 A" 681 658 6.33      
15 A" 494 477 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 12083.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11675.8 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 B3LYP/6-311G*
ABC
1.97872 0.36804 0.31032

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.130 -0.378 0.000
N3 -1.257 0.065 0.000
H4 0.161 1.526 0.000
H5 2.132 0.035 0.000
H6 1.032 -1.460 0.000
H7 -1.303 -0.961 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39841.31381.09222.17102.16721.9175
C21.39842.42812.13631.08381.08612.5020
N31.31382.42812.03653.38932.75091.0267
H41.09222.13632.03652.47083.11022.8859
H52.17101.08383.38932.47081.85593.5766
H62.16721.08612.75093.11021.85592.3883
H71.91752.50201.02672.88593.57662.3883

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.485 C1 C2 H6 120.934
C1 N3 H7 109.413 C2 C1 N3 127.055
C2 C1 H4 117.603 N3 C1 H4 115.343
H5 C2 H6 117.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.043      
2 C -0.428      
3 N -0.437      
4 H 0.208      
5 H 0.218      
6 H 0.217      
7 H 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.116 -1.094 0.000 2.383
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.970 2.184 0.000
y 2.184 -16.314 0.000
z 0.000 0.000 -20.323
Traceless
 xyz
x -2.651 2.184 0.000
y 2.184 4.333 0.000
z 0.000 0.000 -1.681
Polar
3z2-r2-3.362
x2-y2-4.656
xy2.184
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.323 -0.159 0.000
y -0.159 4.402 0.000
z 0.000 0.000 2.242


<r2> (average value of r2) Å2
<r2> 45.519
(<r2>)1/2 6.747