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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-133.145597
Energy at 298.15K-133.149768
HF Energy-133.145597
Nuclear repulsion energy64.905524
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' 3477 3307 1.69      
2 A' 3313 3151 4.55      
3 A' 3205 3048 3.43      
4 A' 3088 2937 50.66      
5 A' 1539 1464 8.92      
6 A' 1480 1408 2.37      
7 A' 1381 1313 35.61      
8 A' 1274 1212 8.24      
9 A' 1133 1078 22.59      
10 A' 1003 954 9.87      
11 A' 488 464 11.70      
12 A" 1056 1004 0.28      
13 A" 807 768 10.67      
14 A" 685 651 115.72      
15 A" 534 508 5.76      

Unscaled Zero Point Vibrational Energy (zpe) 12231.5 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 11632.2 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
2.08764 0.36765 0.31260

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 1.151 -0.376 0.000
N3 -1.190 -0.136 0.000
H4 0.142 1.506 0.000
H5 2.143 0.061 0.000
H6 1.050 -1.457 0.000
H7 -1.907 0.594 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39801.31311.09762.17272.14861.9150
C21.39802.35302.13541.08441.08513.2076
N31.31312.35302.11523.33922.60031.0233
H41.09762.13542.11522.46843.09882.2431
H52.17271.08443.33922.46841.87004.0849
H62.14861.08512.60033.09881.87003.5983
H71.91503.20761.02332.24314.08493.5983

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.631 C1 C2 H6 119.299
C1 N3 H7 109.477 C2 C1 N3 120.409
C2 C1 H4 117.166 N3 C1 H4 122.425
H5 C2 H6 119.069
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 0.028      
2 C -0.333      
3 N -0.530      
4 H 0.151      
5 H 0.180      
6 H 0.197      
7 H 0.308      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.038 1.614 0.000 1.919
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.497 -2.846 0.000
y -2.846 -17.414 0.000
z 0.000 0.000 -19.859
Traceless
 xyz
x 2.139 -2.846 0.000
y -2.846 0.764 0.000
z 0.000 0.000 -2.903
Polar
3z2-r2-5.806
x2-y20.917
xy-2.846
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.289 -0.413 0.000
y -0.413 4.006 0.000
z 0.000 0.000 1.749


<r2> (average value of r2) Å2
<r2> 45.180
(<r2>)1/2 6.722

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-133.145292
Energy at 298.15K-133.149447
HF Energy-133.145292
Nuclear repulsion energy64.894334
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' 3422 3255 11.21      
2 A' 3292 3131 8.61      
3 A' 3187 3031 4.14      
4 A' 3157 3002 24.22      
5 A' 1522 1447 4.88      
6 A' 1476 1403 3.75      
7 A' 1404 1335 14.37      
8 A' 1264 1202 32.65      
9 A' 1161 1104 32.61      
10 A' 995 947 0.84      
11 A' 494 470 8.33      
12 A" 1087 1034 49.31      
13 A" 817 777 73.18      
14 A" 687 653 6.37      
15 A" 492 468 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 12227.9 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 11628.7 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
1.97308 0.36875 0.31068

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 1.128 -0.382 0.000
N3 -1.256 0.068 0.000
H4 0.166 1.527 0.000
H5 2.133 0.028 0.000
H6 1.023 -1.464 0.000
H7 -1.294 -0.959 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39961.31241.09302.17362.16751.9106
C21.39962.42642.13771.08501.08752.4897
N31.31242.42642.03803.38942.74611.0273
H41.09302.13772.03802.47323.11162.8830
H52.17361.08503.38942.47321.85953.5659
H62.16751.08752.74613.11161.85952.3712
H71.91062.48971.02732.88303.56592.3712

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.528 C1 C2 H6 120.751
C1 N3 H7 108.884 C2 C1 N3 126.907
C2 C1 H4 117.569 N3 C1 H4 115.524
H5 C2 H6 117.720
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 0.040      
2 C -0.361      
3 N -0.520      
4 H 0.175      
5 H 0.186      
6 H 0.181      
7 H 0.299      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.147 -1.116 0.000 2.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.505 2.133 0.000
y 2.133 -16.014 0.000
z 0.000 0.000 -19.872
Traceless
 xyz
x -2.562 2.133 0.000
y 2.133 4.174 0.000
z 0.000 0.000 -1.612
Polar
3z2-r2-3.224
x2-y2-4.491
xy2.133
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.966 -0.074 0.000
y -0.074 4.196 0.000
z 0.000 0.000 1.753


<r2> (average value of r2) Å2
<r2> 45.222
(<r2>)1/2 6.725