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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-133.156354
Energy at 298.15K-133.160524
HF Energy-133.156354
Nuclear repulsion energy64.777482
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/cc-pVDZ
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' 3462 3330 0.17      
2 A' 3299 3173 2.53      
3 A' 3176 3055 2.59      
4 A' 3066 2949 49.10      
5 A' 1509 1451 10.04      
6 A' 1450 1394 3.12      
7 A' 1358 1306 35.56      
8 A' 1252 1204 6.88      
9 A' 1124 1082 21.90      
10 A' 987 949 10.41      
11 A' 482 464 10.55      
12 A" 1049 1009 0.00      
13 A" 807 776 8.02      
14 A" 674 648 92.37      
15 A" 529 509 5.83      

Unscaled Zero Point Vibrational Energy (zpe) 12110.9 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 11649.5 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 HSEh1PBE/cc-pVDZ
ABC
2.07227 0.36705 0.31182

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.151 -0.379 0.000
N3 -1.192 -0.135 0.000
H4 0.148 1.513 0.000
H5 2.149 0.061 0.000
H6 1.042 -1.466 0.000
H7 -1.905 0.605 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39981.31371.10462.17892.15271.9137
C21.39982.35512.14081.09091.09213.2099
N31.31372.35512.12373.34672.60001.0276
H41.10462.14082.12372.47243.10942.2445
H52.17891.09093.34672.47241.88544.0903
H62.15271.09212.60003.10941.88543.6014
H71.91373.20991.02762.24454.09033.6014

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.545 C1 C2 H6 118.991
C1 N3 H7 109.029 C2 C1 N3 120.397
C2 C1 H4 116.988 N3 C1 H4 122.615
H5 C2 H6 119.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.050      
2 C -0.004      
3 N -0.171      
4 H 0.012      
5 H 0.056      
6 H 0.058      
7 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.908 1.490 0.000 1.745
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.691 -2.588 0.000
y -2.588 -17.585 0.000
z 0.000 0.000 -19.865
Traceless
 xyz
x 2.034 -2.588 0.000
y -2.588 0.693 0.000
z 0.000 0.000 -2.727
Polar
3z2-r2-5.454
x2-y20.894
xy-2.588
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.455 -0.462 0.000
y -0.462 4.248 0.000
z 0.000 0.000 2.050


<r2> (average value of r2) Å2
<r2> 45.356
(<r2>)1/2 6.735

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-133.156167
Energy at 298.15K-133.160322
HF Energy-133.156167
Nuclear repulsion energy64.781950
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/cc-pVDZ
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' 3404 3275 6.70      
2 A' 3277 3152 5.99      
3 A' 3159 3039 2.96      
4 A' 3127 3008 21.73      
5 A' 1485 1429 5.48      
6 A' 1448 1393 4.08      
7 A' 1384 1332 13.08      
8 A' 1249 1201 31.85      
9 A' 1152 1109 30.80      
10 A' 980 942 0.88      
11 A' 487 469 7.96      
12 A" 1076 1035 46.67      
13 A" 813 782 57.19      
14 A" 683 657 5.25      
15 A" 488 470 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 12106.7 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 11645.4 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/cc-pVDZ
ABC
1.95896 0.36849 0.31015

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.127 -0.384 0.000
N3 -1.258 0.070 0.000
H4 0.171 1.535 0.000
H5 2.139 0.028 0.000
H6 1.014 -1.472 0.000
H7 -1.285 -0.962 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40071.31301.10072.17962.17071.9075
C21.40072.42772.14381.09181.09432.4812
N31.31302.42772.04613.39662.74511.0320
H41.10072.14382.04612.47873.12272.8904
H52.17961.09183.39662.47871.87493.5644
H62.17071.09432.74513.12271.87492.3551
H71.90752.48121.03202.89043.56442.3551

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.463 C1 C2 H6 120.428
C1 N3 H7 108.268 C2 C1 N3 126.885
C2 C1 H4 117.466 N3 C1 H4 115.649
H5 C2 H6 118.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.036      
2 C -0.034      
3 N -0.168      
4 H 0.039      
5 H 0.060      
6 H 0.052      
7 H 0.087      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.941 -1.025 0.000 2.195
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.403 1.994 0.000
y 1.994 -16.253 0.000
z 0.000 0.000 -19.871
Traceless
 xyz
x -2.341 1.994 0.000
y 1.994 3.884 0.000
z 0.000 0.000 -1.543
Polar
3z2-r2-3.086
x2-y2-4.150
xy1.994
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.123 -0.106 0.000
y -0.106 4.401 0.000
z 0.000 0.000 2.063


<r2> (average value of r2) Å2
<r2> 45.316
(<r2>)1/2 6.732