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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-133.183053
Energy at 298.15K-133.187237
HF Energy-133.183053
Nuclear repulsion energy65.031598
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/6-311G**
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' 3490 3352 0.03      
2 A' 3282 3152 4.04      
3 A' 3169 3043 3.40      
4 A' 3059 2938 50.66      
5 A' 1515 1455 10.26      
6 A' 1459 1401 4.08      
7 A' 1362 1308 36.53      
8 A' 1257 1207 7.61      
9 A' 1120 1075 22.49      
10 A' 995 955 10.03      
11 A' 488 469 11.90      
12 A" 1054 1013 0.05      
13 A" 815 783 11.33      
14 A" 679 652 108.96      
15 A" 530 509 6.77      

Unscaled Zero Point Vibrational Energy (zpe) 12136.5 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11655.9 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 HSEh1PBE/6-311G**
ABC
2.09786 0.36895 0.31377

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.149 -0.376 0.000
N3 -1.188 -0.135 0.000
H4 0.141 1.504 0.000
H5 2.140 0.061 0.000
H6 1.044 -1.455 0.000
H7 -1.903 0.593 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39581.30951.09662.16942.14291.9116
C21.39582.34912.13351.08301.08393.2024
N31.30952.34912.10973.33352.59291.0205
H41.09662.13352.10972.46603.09392.2380
H52.16941.08303.33352.46601.87034.0782
H62.14291.08392.59293.09391.87033.5888
H71.91163.20241.02052.23804.07823.5888

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.618 C1 C2 H6 119.043
C1 N3 H7 109.629 C2 C1 N3 120.495
C2 C1 H4 117.238 N3 C1 H4 122.267
H5 C2 H6 119.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.042      
2 C -0.193      
3 N -0.316      
4 H 0.099      
5 H 0.133      
6 H 0.142      
7 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.006 1.601 0.000 1.891
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.771 -2.774 0.000
y -2.774 -17.630 0.000
z 0.000 0.000 -20.130
Traceless
 xyz
x 2.110 -2.774 0.000
y -2.774 0.820 0.000
z 0.000 0.000 -2.930
Polar
3z2-r2-5.860
x2-y20.860
xy-2.774
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.557 -0.431 0.000
y -0.431 4.300 0.000
z 0.000 0.000 2.324


<r2> (average value of r2) Å2
<r2> 45.212
(<r2>)1/2 6.724

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-133.182420
Energy at 298.15K-133.186591
HF Energy-133.182420
Nuclear repulsion energy65.034101
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/6-311G**
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' 3435 3299 5.67      
2 A' 3262 3133 8.24      
3 A' 3153 3028 4.18      
4 A' 3120 2997 22.76      
5 A' 1497 1438 6.72      
6 A' 1455 1398 3.86      
7 A' 1389 1334 11.89      
8 A' 1248 1199 35.68      
9 A' 1148 1103 30.41      
10 A' 986 947 0.83      
11 A' 494 474 8.43      
12 A" 1082 1039 54.79      
13 A" 823 790 68.00      
14 A" 685 658 5.78      
15 A" 491 472 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 12133.8 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11653.3 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 HSEh1PBE/6-311G**
ABC
1.97312 0.37103 0.31231

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 1.125 -0.381 0.000
N3 -1.253 0.067 0.000
H4 0.167 1.527 0.000
H5 2.128 0.028 0.000
H6 1.015 -1.462 0.000
H7 -1.288 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39691.30941.09232.16922.16201.9061
C21.39692.41912.13511.08361.08622.4805
N31.30942.41912.03653.38112.73421.0248
H41.09232.13512.03652.46903.10672.8791
H52.16921.08363.38112.46901.85973.5554
H62.16201.08622.73423.10671.85972.3571
H71.90612.48051.02482.87913.55542.3571

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.453 C1 C2 H6 120.565
C1 N3 H7 108.886 C2 C1 N3 126.703
C2 C1 H4 117.611 N3 C1 H4 115.686
H5 C2 H6 117.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.033      
2 C -0.224      
3 N -0.304      
4 H 0.129      
5 H 0.135      
6 H 0.132      
7 H 0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.097 -1.068 0.000 2.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.725 2.116 0.000
y 2.116 -16.190 0.000
z 0.000 0.000 -20.131
Traceless
 xyz
x -2.564 2.116 0.000
y 2.116 4.238 0.000
z 0.000 0.000 -1.674
Polar
3z2-r2-3.347
x2-y2-4.534
xy2.116
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.283 -0.154 0.000
y -0.154 4.412 0.000
z 0.000 0.000 2.343


<r2> (average value of r2) Å2
<r2> 45.186
(<r2>)1/2 6.722