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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-133.252367
Energy at 298.15K-133.256491
HF Energy-133.252367
Nuclear repulsion energy64.630884
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 B97D3/6-311G**
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' 3362 3314 1.65      
2 A' 3205 3160 8.91      
3 A' 3096 3052 5.95      
4 A' 2961 2919 70.79      
5 A' 1492 1470 5.49      
6 A' 1429 1408 3.35      
7 A' 1325 1306 41.88      
8 A' 1241 1223 3.18      
9 A' 1102 1086 23.40      
10 A' 974 960 11.14      
11 A' 481 474 10.57      
12 A" 1019 1005 0.09      
13 A" 789 777 11.44      
14 A" 645 636 97.40      
15 A" 515 508 6.60      

Unscaled Zero Point Vibrational Energy (zpe) 11817.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 11648.7 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 B97D3/6-311G**
ABC
2.07569 0.36403 0.30972

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.157 -0.376 0.000
N3 -1.197 -0.139 0.000
H4 0.145 1.510 0.000
H5 2.149 0.068 0.000
H6 1.058 -1.459 0.000
H7 -1.911 0.599 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40301.32051.10202.17742.15461.9199
C21.40302.36602.14061.08671.08763.2193
N31.32052.36602.12633.35272.61341.0268
H41.10202.14062.12632.46963.10662.2491
H52.17741.08673.35272.46961.87624.0950
H62.15461.08762.61343.10661.87623.6129
H71.91993.21931.02682.24914.09503.6129

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.472 C1 C2 H6 119.374
C1 N3 H7 109.116 C2 C1 N3 120.529
C2 C1 H4 117.323 N3 C1 H4 122.148
H5 C2 H6 119.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.019      
2 C -0.182      
3 N -0.307      
4 H 0.082      
5 H 0.123      
6 H 0.130      
7 H 0.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.015 1.538 0.000 1.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.921 -2.720 0.000
y -2.720 -17.757 0.000
z 0.000 0.000 -20.033
Traceless
 xyz
x 1.975 -2.720 0.000
y -2.720 0.720 0.000
z 0.000 0.000 -2.694
Polar
3z2-r2-5.389
x2-y20.837
xy-2.720
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.816 -0.482 0.000
y -0.482 4.501 0.000
z 0.000 0.000 2.348


<r2> (average value of r2) Å2
<r2> 45.671
(<r2>)1/2 6.758

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-133.252124
Energy at 298.15K-133.256223
HF Energy-133.252124
Nuclear repulsion energy64.620879
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 B97D3/6-311G**
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' 3305 3257 14.33      
2 A' 3182 3137 15.75      
3 A' 3078 3034 8.25      
4 A' 3034 2991 30.94      
5 A' 1471 1450 6.06      
6 A' 1427 1407 4.77      
7 A' 1366 1346 10.82      
8 A' 1230 1213 34.30      
9 A' 1127 1110 26.90      
10 A' 966 952 0.18      
11 A' 486 479 7.69      
12 A" 1052 1037 50.37      
13 A" 794 783 61.03      
14 A" 655 645 7.35      
15 A" 460 453 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 11815.6 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 11646.6 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 B97D3/6-311G**
ABC
1.96668 0.36486 0.30776

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.135 -0.381 0.000
N3 -1.264 0.067 0.000
H4 0.167 1.531 0.000
H5 2.140 0.034 0.000
H6 1.030 -1.466 0.000
H7 -1.296 -0.964 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40441.31981.09682.17942.17221.9152
C21.40442.44022.14261.08771.08992.4992
N31.31982.44022.04703.40422.75911.0314
H41.09682.14262.04702.47633.11822.8917
H52.17941.08773.40422.47631.86603.5777
H62.17221.08992.75913.11821.86602.3792
H71.91522.49921.03142.89173.57772.3792

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.017 C1 C2 H6 120.008
C1 N3 H7 108.106 C2 C1 N3 126.934
C2 C1 H4 117.423 N3 C1 H4 115.643
H5 C2 H6 117.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.011      
2 C -0.213      
3 N -0.296      
4 H 0.114      
5 H 0.124      
6 H 0.121      
7 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.055 -1.022 0.000 2.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.772 2.039 0.000
y 2.039 -16.337 0.000
z 0.000 0.000 -20.035
Traceless
 xyz
x -2.587 2.039 0.000
y 2.039 4.067 0.000
z 0.000 0.000 -1.480
Polar
3z2-r2-2.960
x2-y2-4.435
xy2.039
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.544 -0.185 0.000
y -0.185 4.590 0.000
z 0.000 0.000 2.368


<r2> (average value of r2) Å2
<r2> 45.674
(<r2>)1/2 6.758