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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-133.306515
Energy at 298.15K-133.310687
HF Energy-133.306515
Nuclear repulsion energy64.775814
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 B3LYPultrafine/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' 3441 3306 2.26      
2 A' 3279 3151 5.48      
3 A' 3171 3046 3.28      
4 A' 3052 2933 50.67      
5 A' 1528 1468 7.61      
6 A' 1470 1412 2.29      
7 A' 1360 1307 36.70      
8 A' 1261 1211 6.30      
9 A' 1120 1076 22.63      
10 A' 998 959 10.78      
11 A' 488 469 10.67      
12 A" 1049 1008 0.18      
13 A" 812 780 10.99      
14 A" 673 646 100.34      
15 A" 537 516 5.81      

Unscaled Zero Point Vibrational Energy (zpe) 12118.9 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 11643.9 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 B3LYPultrafine/6-31G**
ABC
2.08736 0.36554 0.31107

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.155 -0.373 0.000
N3 -1.194 -0.140 0.000
H4 0.140 1.506 0.000
H5 2.144 0.070 0.000
H6 1.062 -1.454 0.000
H7 -1.912 0.592 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39901.31821.09762.17192.15111.9201
C21.39902.36052.13491.08421.08473.2149
N31.31822.36052.11933.34512.61051.0251
H41.09762.13492.11932.46483.09952.2469
H52.17191.08423.34512.46481.86914.0896
H62.15111.08472.61053.09951.86913.6093
H71.92013.21491.02512.24694.08963.6093

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.488 C1 C2 H6 119.474
C1 N3 H7 109.418 C2 C1 N3 120.593
C2 C1 H4 117.038 N3 C1 H4 122.369
H5 C2 H6 119.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.100      
2 C -0.189      
3 N -0.464      
4 H 0.081      
5 H 0.112      
6 H 0.127      
7 H 0.231      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.037 1.564 0.000 1.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.688 -2.759 0.000
y -2.759 -17.567 0.000
z 0.000 0.000 -19.732
Traceless
 xyz
x 1.961 -2.759 0.000
y -2.759 0.643 0.000
z 0.000 0.000 -2.604
Polar
3z2-r2-5.209
x2-y20.879
xy-2.759
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.427 -0.457 0.000
y -0.457 4.077 0.000
z 0.000 0.000 1.789


<r2> (average value of r2) Å2
<r2> 45.377
(<r2>)1/2 6.736

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-133.306254
Energy at 298.15K-133.310412
HF Energy-133.306254
Nuclear repulsion energy64.772599
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 B3LYPultrafine/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' 3391 3258 12.80      
2 A' 3258 3130 9.73      
3 A' 3153 3029 4.03      
4 A' 3118 2996 24.83      
5 A' 1513 1453 4.58      
6 A' 1463 1406 3.58      
7 A' 1387 1333 13.54      
8 A' 1247 1198 32.53      
9 A' 1149 1103 30.91      
10 A' 991 953 0.42      
11 A' 493 474 8.24      
12 A" 1081 1038 41.97      
13 A" 817 785 63.26      
14 A" 682 656 10.09      
15 A" 494 475 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 12118.7 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 11643.6 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 B3LYPultrafine/6-31G**
ABC
1.97304 0.36675 0.30927

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.132 -0.379 0.000
N3 -1.261 0.065 0.000
H4 0.165 1.527 0.000
H5 2.134 0.036 0.000
H6 1.032 -1.461 0.000
H7 -1.297 -0.963 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40061.31711.09332.17332.16861.9160
C21.40062.43322.13691.08481.08702.4986
N31.31712.43322.04243.39502.75381.0290
H41.09332.13692.04242.46993.11132.8883
H52.17331.08483.39502.46991.85923.5742
H62.16861.08702.75383.11131.85922.3816
H71.91602.49861.02902.88833.57422.3816

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.434 C1 C2 H6 120.809
C1 N3 H7 108.883 C2 C1 N3 127.070
C2 C1 H4 117.398 N3 C1 H4 115.531
H5 C2 H6 117.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.113      
2 C -0.215      
3 N -0.456      
4 H 0.105      
5 H 0.118      
6 H 0.112      
7 H 0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.104 -1.066 0.000 2.359
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.569 2.051 0.000
y 2.051 -16.194 0.000
z 0.000 0.000 -19.745
Traceless
 xyz
x -2.600 2.051 0.000
y 2.051 3.963 0.000
z 0.000 0.000 -1.363
Polar
3z2-r2-2.726
x2-y2-4.376
xy2.051
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.067 -0.075 0.000
y -0.075 4.277 0.000
z 0.000 0.000 1.793


<r2> (average value of r2) Å2
<r2> 45.387
(<r2>)1/2 6.737