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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: ROHF/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 ROHF/6-311G**
 hartrees
Energy at 0K-132.482255
Energy at 298.15K-132.486354
HF Energy-132.482255
Nuclear repulsion energy65.326744
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 ROHF/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' 3725 3399 1.98      
2 A' 3422 3123 6.49      
3 A' 3306 3017 4.13      
4 A' 3200 2921 56.39      
5 A' 1806 1648 64.12      
6 A' 1596 1457 21.37      
7 A' 1531 1397 33.70      
8 A' 1372 1252 13.78      
9 A' 1135 1036 58.89      
10 A' 1034 944 1.49      
11 A' 519 473 17.05      
12 A" 1220 1113 6.58      
13 A" 827 755 46.15      
14 A" 601 549 79.27      
15 A" 387 353 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 12840.5 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 11718.2 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 ROHF/6-311G**
ABC
2.16484 0.36523 0.31251

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
C2 1.132 -0.483 0.000
N3 -1.182 -0.021 0.000
H4 0.231 1.477 0.000
H5 2.138 -0.109 0.000
H6 0.959 -1.542 0.000
H7 -1.846 0.732 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.44561.26011.08682.20142.17941.8730
C21.44562.36022.15811.07301.07283.2168
N31.26012.36022.05933.32132.62601.0038
H41.08682.15812.05932.48103.10582.2065
H52.20141.07303.32132.48101.85584.0719
H62.17941.07282.62603.10581.85583.6105
H71.87303.21681.00382.20654.07193.6105

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.157 C1 C2 H6 119.114
C1 N3 H7 111.158 C2 C1 N3 121.305
C2 C1 H4 116.188 N3 C1 H4 122.507
H5 C2 H6 119.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.053      
2 C -0.189      
3 N -0.375      
4 H 0.082      
5 H 0.122      
6 H 0.137      
7 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.364 1.712 0.000 2.189
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.656 -2.742 -0.003
y -2.742 -17.187 0.001
z -0.003 0.001 -20.244
Traceless
 xyz
x 1.060 -2.742 -0.003
y -2.742 1.763 0.001
z -0.003 0.001 -2.822
Polar
3z2-r2-5.645
x2-y2-0.469
xy-2.742
xz-0.003
yz0.001


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


<r2> (average value of r2) Å2
<r2> 45.442
(<r2>)1/2 6.741

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at ROHF/6-311G**
 hartrees
Energy at 0K-132.480999
Energy at 298.15K-132.485081
HF Energy-132.480999
Nuclear repulsion energy65.336073
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 ROHF/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' 3683 3361 1.02      
2 A' 3407 3109 9.87      
3 A' 3295 3007 2.98      
4 A' 3254 2970 34.76      
5 A' 1808 1650 65.23      
6 A' 1593 1454 8.28      
7 A' 1533 1399 5.47      
8 A' 1384 1263 94.94      
9 A' 1144 1044 14.28      
10 A' 1020 931 1.36      
11 A' 523 477 10.46      
12 A" 1235 1127 61.66      
13 A" 867 791 45.68      
14 A" 585 534 29.50      
15 A" 365 333 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 12847.1 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 11724.2 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 ROHF/6-311G**
ABC
1.99489 0.36966 0.31187

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.454 0.000
C2 1.107 -0.483 0.000
N3 -1.226 0.168 0.000
H4 0.262 1.504 0.000
H5 2.122 -0.135 0.000
H6 0.926 -1.542 0.000
H7 -1.368 -0.829 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.44991.25911.08282.20192.20001.8751
C21.44992.42222.15921.07301.07492.4988
N31.25912.42222.00013.36182.74861.0069
H41.08282.15922.00012.47913.11802.8461
H52.20191.07303.36182.47911.84733.5580
H62.20001.07492.74863.11801.84732.4016
H71.87512.49881.00692.84613.55802.4016

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.845 C1 C2 H6 120.510
C1 N3 H7 111.193 C2 C1 N3 126.656
C2 C1 H4 116.230 N3 C1 H4 117.114
H5 C2 H6 118.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.064      
2 C -0.217      
3 N -0.369      
4 H 0.111      
5 H 0.127      
6 H 0.126      
7 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.341 -1.241 0.000 2.649
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.843 2.762 -0.002
y 2.762 -16.635 -0.001
z -0.002 -0.001 -20.235
Traceless
 xyz
x -2.408 2.762 -0.002
y 2.762 3.904 -0.001
z -0.002 -0.001 -1.496
Polar
3z2-r2-2.992
x2-y2-4.208
xy2.762
xz-0.002
yz-0.001


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


<r2> (average value of r2) Å2
<r2> 45.369
(<r2>)1/2 6.736