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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-133.105377
Energy at 298.15K-133.109607
HF Energy-133.105377
Nuclear repulsion energy64.643280
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' 3430 3281 5.87      
2 A' 3323 3179 5.68      
3 A' 3206 3067 3.87      
4 A' 3100 2965 48.34      
5 A' 1553 1486 8.06      
6 A' 1493 1429 7.36      
7 A' 1341 1283 35.85      
8 A' 1281 1225 2.30      
9 A' 1138 1088 33.81      
10 A' 1015 971 14.27      
11 A' 500 478 13.25      
12 A" 1070 1024 0.05      
13 A" 855 818 22.87      
14 A" 700 670 146.12      
15 A" 554 530 9.17      

Unscaled Zero Point Vibrational Energy (zpe) 12278.9 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 11746.0 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
2.07973 0.36437 0.31005

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 0.422 0.000
C2 1.161 -0.349 0.000
N3 -1.193 -0.163 0.000
H4 0.117 1.511 0.000
H5 2.146 0.104 0.000
H6 1.079 -1.430 0.000
H7 -1.961 0.520 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39431.32841.09502.16912.14361.9638
C21.39432.36142.13331.08361.08413.2415
N31.32842.36142.12543.34892.60101.0281
H41.09502.13332.12542.46863.09442.3028
H52.16911.08363.34892.46861.86894.1280
H62.14361.08412.60103.09441.86893.6118
H71.96383.24151.02812.30284.12803.6118

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.674 C1 C2 H6 119.219
C1 N3 H7 112.270 C2 C1 N3 120.277
C2 C1 H4 117.449 N3 C1 H4 122.274
H5 C2 H6 119.107
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 -0.023      
2 C -0.276      
3 N -0.485      
4 H 0.156      
5 H 0.166      
6 H 0.186      
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
  0.983 1.823 0.000 2.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.231 -3.135 0.000
y -3.135 -17.897 0.000
z 0.000 0.000 -19.997
Traceless
 xyz
x 2.717 -3.135 0.000
y -3.135 0.216 0.000
z 0.000 0.000 -2.933
Polar
3z2-r2-5.866
x2-y21.667
xy-3.135
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.341 -0.365 0.000
y -0.365 3.944 0.000
z 0.000 0.000 1.604


<r2> (average value of r2) Å2
<r2> 45.543
(<r2>)1/2 6.749

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G
 hartrees
Energy at 0K-133.104678
Energy at 298.15K-133.108877
HF Energy-133.104678
Nuclear repulsion energy64.559993
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' 3365 3219 23.25      
2 A' 3300 3157 10.10      
3 A' 3190 3051 9.72      
4 A' 3184 3046 13.46      
5 A' 1530 1464 5.87      
6 A' 1475 1411 4.67      
7 A' 1393 1332 16.80      
8 A' 1247 1193 11.80      
9 A' 1166 1115 63.86      
10 A' 1011 967 1.35      
11 A' 495 473 9.18      
12 A" 1092 1044 61.08      
13 A" 860 823 88.72      
14 A" 701 670 18.42      
15 A" 508 486 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 12257.2 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 11725.2 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
1.96507 0.36393 0.30707

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 1.142 -0.357 0.000
N3 -1.265 0.040 0.000
H4 0.135 1.528 0.000
H5 2.136 0.077 0.000
H6 1.066 -1.441 0.000
H7 -1.337 -0.990 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39671.32861.08892.16792.16841.9628
C21.39672.43962.13681.08401.08712.5588
N31.32862.43962.04213.40102.76201.0330
H41.08892.13682.04212.47213.11152.9161
H52.16791.08403.40102.47211.85673.6329
H62.16841.08712.76203.11151.85672.4451
H71.96282.55881.03302.91613.63292.4451

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.315 C1 C2 H6 121.121
C1 N3 H7 111.820 C2 C1 N3 127.048
C2 C1 H4 118.031 N3 C1 H4 114.921
H5 C2 H6 117.564
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 -0.017      
2 C -0.307      
3 N -0.469      
4 H 0.184      
5 H 0.174      
6 H 0.169      
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
  2.296 -1.266 0.000 2.622
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.036 2.432 0.000
y 2.432 -16.046 0.000
z 0.000 0.000 -20.021
Traceless
 xyz
x -3.002 2.432 0.000
y 2.432 4.482 0.000
z 0.000 0.000 -1.480
Polar
3z2-r2-2.959
x2-y2-4.989
xy2.432
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.980 -0.005 0.000
y -0.005 4.140 0.000
z 0.000 0.000 1.602


<r2> (average value of r2) Å2
<r2> 45.791
(<r2>)1/2 6.767