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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-133.153412
Energy at 298.15K-133.157586
HF Energy-133.153412
Nuclear repulsion energy64.927047
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 HSEh1PBE/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' 3496 3336 0.75      
2 A' 3308 3157 3.87      
3 A' 3194 3048 3.00      
4 A' 3080 2939 48.13      
5 A' 1529 1459 8.57      
6 A' 1472 1405 2.33      
7 A' 1372 1309 34.68      
8 A' 1268 1210 9.25      
9 A' 1127 1075 23.16      
10 A' 997 952 10.29      
11 A' 487 465 11.57      
12 A" 1055 1006 0.18      
13 A" 810 773 10.22      
14 A" 682 651 111.12      
15 A" 533 508 5.51      

Unscaled Zero Point Vibrational Energy (zpe) 12204.2 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 11646.4 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 HSEh1PBE/6-31G**
ABC
2.08812 0.36793 0.31281

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.150 -0.376 0.000
N3 -1.190 -0.136 0.000
H4 0.143 1.506 0.000
H5 2.142 0.061 0.000
H6 1.048 -1.456 0.000
H7 -1.905 0.594 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39771.31271.09742.17162.14721.9133
C21.39772.35242.13461.08401.08473.2058
N31.31272.35242.11533.33792.59821.0224
H41.09742.13462.11532.46653.09722.2421
H52.17161.08403.33792.46651.87044.0822
H62.14721.08472.59823.09721.87043.5952
H71.91333.20581.02242.24214.08223.5952

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.590 C1 C2 H6 119.220
C1 N3 H7 109.418 C2 C1 N3 120.403
C2 C1 H4 117.123 N3 C1 H4 122.474
H5 C2 H6 119.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.066      
2 C -0.240      
3 N -0.479      
4 H 0.111      
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
  1.032 1.589 0.000 1.894
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.517 -2.798 0.000
y -2.798 -17.412 0.000
z 0.000 0.000 -19.806
Traceless
 xyz
x 2.093 -2.798 0.000
y -2.798 0.749 0.000
z 0.000 0.000 -2.842
Polar
3z2-r2-5.684
x2-y20.896
xy-2.798
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.338 -0.420 0.000
y -0.420 4.056 0.000
z 0.000 0.000 1.800


<r2> (average value of r2) Å2
<r2> 45.147
(<r2>)1/2 6.719

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-133.153085
Energy at 298.15K-133.157245
HF Energy-133.153085
Nuclear repulsion energy64.921372
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 HSEh1PBE/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' 3443 3286 9.05      
2 A' 3287 3137 7.67      
3 A' 3176 3031 3.66      
4 A' 3144 3001 23.41      
5 A' 1512 1443 5.00      
6 A' 1467 1400 3.44      
7 A' 1397 1333 13.10      
8 A' 1255 1198 32.90      
9 A' 1155 1102 34.24      
10 A' 991 946 0.97      
11 A' 495 472 8.29      
12 A" 1085 1035 48.13      
13 A" 818 781 69.08      
14 A" 686 654 7.26      
15 A" 491 468 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 12201.0 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 11643.4 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 HSEh1PBE/6-31G**
ABC
1.97336 0.36915 0.31097

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

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 -1.256 0.068 0.000
H4 0.168 1.527 0.000
H5 2.132 0.027 0.000
H6 1.020 -1.464 0.000
H7 -1.292 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39931.31191.09322.17252.16601.9083
C21.39932.42532.13641.08461.08702.4866
N31.31192.42532.03903.38772.74351.0263
H41.09322.13642.03902.47043.10982.8820
H52.17251.08463.38772.47041.85993.5623
H62.16601.08702.74353.10981.85992.3667
H71.90832.48661.02632.88203.56232.3667

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.486 C1 C2 H6 120.674
C1 N3 H7 108.794 C2 C1 N3 126.877
C2 C1 H4 117.470 N3 C1 H4 115.653
H5 C2 H6 117.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.081      
2 C -0.267      
3 N -0.471      
4 H 0.135      
5 H 0.144      
6 H 0.138      
7 H 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.126 -1.100 0.000 2.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.460 2.103 0.000
y 2.103 -16.039 0.000
z 0.000 0.000 -19.819
Traceless
 xyz
x -2.531 2.103 0.000
y 2.103 4.100 0.000
z 0.000 0.000 -1.569
Polar
3z2-r2-3.138
x2-y2-4.421
xy2.103
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.006 -0.070 0.000
y -0.070 4.247 0.000
z 0.000 0.000 1.805


<r2> (average value of r2) Å2
<r2> 45.172
(<r2>)1/2 6.721