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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-133.283593
Energy at 298.15K-133.287769
HF Energy-133.283593
Nuclear repulsion energy64.962107
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 B3PW91/6-311G**
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' 3467 3340 0.01      
2 A' 3268 3148 4.34      
3 A' 3156 3040 3.62      
4 A' 3043 2930 52.16      
5 A' 1511 1455 9.24      
6 A' 1456 1402 3.87      
7 A' 1357 1307 37.75      
8 A' 1254 1208 6.98      
9 A' 1114 1073 22.59      
10 A' 993 956 9.88      
11 A' 487 469 11.83      
12 A" 1051 1012 0.05      
13 A" 815 785 11.51      
14 A" 674 649 109.10      
15 A" 527 508 6.31      

Unscaled Zero Point Vibrational Energy (zpe) 12086.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 11640.3 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 B3PW91/6-311G**
ABC
2.09765 0.36781 0.31294

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.150 -0.377 0.000
N3 -1.190 -0.134 0.000
H4 0.142 1.504 0.000
H5 2.141 0.061 0.000
H6 1.048 -1.456 0.000
H7 -1.905 0.595 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39731.31101.09712.17062.14601.9134
C21.39732.35292.13441.08331.08423.2064
N31.31102.35292.11133.33692.59961.0216
H41.09712.13442.11132.46593.09612.2395
H52.17061.08333.33692.46591.86994.0815
H62.14601.08422.59963.09611.86993.5961
H71.91343.20641.02162.23954.08153.5961

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.576 C1 C2 H6 119.182
C1 N3 H7 109.601 C2 C1 N3 120.593
C2 C1 H4 117.157 N3 C1 H4 122.251
H5 C2 H6 119.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.039      
2 C -0.189      
3 N -0.320      
4 H 0.098      
5 H 0.131      
6 H 0.141      
7 H 0.178      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.028 1.598 0.000 1.900
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.767 -2.782 0.000
y -2.782 -17.587 0.000
z 0.000 0.000 -20.080
Traceless
 xyz
x 2.067 -2.782 0.000
y -2.782 0.836 0.000
z 0.000 0.000 -2.902
Polar
3z2-r2-5.805
x2-y20.821
xy-2.782
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.596 -0.442 0.000
y -0.442 4.307 0.000
z 0.000 0.000 2.325


<r2> (average value of r2) Å2
<r2> 45.277
(<r2>)1/2 6.729

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-133.282921
Energy at 298.15K-133.287081
HF Energy-133.282921
Nuclear repulsion energy64.961076
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 B3PW91/6-311G**
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' 3415 3289 6.28      
2 A' 3248 3128 8.66      
3 A' 3140 3025 4.52      
4 A' 3105 2991 23.41      
5 A' 1494 1439 6.47      
6 A' 1452 1398 3.78      
7 A' 1385 1334 10.89      
8 A' 1244 1198 36.87      
9 A' 1142 1100 29.49      
10 A' 984 947 0.73      
11 A' 491 473 8.31      
12 A" 1079 1039 54.13      
13 A" 822 792 67.64      
14 A" 681 656 6.21      
15 A" 486 468 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 12083.4 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 11637.5 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 B3PW91/6-311G**
ABC
1.97465 0.36968 0.31138

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.127 -0.382 0.000
N3 -1.255 0.068 0.000
H4 0.167 1.527 0.000
H5 2.130 0.029 0.000
H6 1.020 -1.463 0.000
H7 -1.293 -0.957 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39851.31091.09262.17062.16471.9090
C21.39852.42352.13591.08401.08642.4874
N31.31092.42352.03733.38502.74131.0257
H41.09262.13592.03732.46913.10852.8815
H52.17061.08403.38502.46911.85943.5623
H62.16471.08642.74133.10851.85942.3673
H71.90902.48741.02572.88153.56232.3673

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.424 C1 C2 H6 120.674
C1 N3 H7 108.959 C2 C1 N3 126.854
C2 C1 H4 117.532 N3 C1 H4 115.614
H5 C2 H6 117.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.030      
2 C -0.221      
3 N -0.309      
4 H 0.128      
5 H 0.134      
6 H 0.131      
7 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.108 -1.070 0.000 2.364
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.699 2.121 0.000
y 2.121 -16.160 0.000
z 0.000 0.000 -20.081
Traceless
 xyz
x -2.579 2.121 0.000
y 2.121 4.230 0.000
z 0.000 0.000 -1.652
Polar
3z2-r2-3.303
x2-y2-4.539
xy2.121
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.325 -0.165 0.000
y -0.165 4.416 0.000
z 0.000 0.000 2.343


<r2> (average value of r2) Å2
<r2> 45.260
(<r2>)1/2 6.728