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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-133.331175
Energy at 298.15K-133.335356
HF Energy-133.331175
Nuclear repulsion energy64.899994
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/6-311G*
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' 3441 3325 2.70      
2 A' 3256 3146 8.66      
3 A' 3150 3044 5.47      
4 A' 3033 2931 61.97      
5 A' 1526 1475 9.70      
6 A' 1467 1418 4.58      
7 A' 1363 1317 41.96      
8 A' 1257 1214 4.41      
9 A' 1118 1080 23.38      
10 A' 1003 969 9.98      
11 A' 493 477 11.58      
12 A" 1050 1015 0.00      
13 A" 811 783 12.79      
14 A" 678 655 115.30      
15 A" 535 517 8.02      

Unscaled Zero Point Vibrational Energy (zpe) 12090.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11682.8 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/6-311G*
ABC
2.10154 0.36656 0.31212

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.153 -0.373 0.000
N3 -1.192 -0.137 0.000
H4 0.138 1.504 0.000
H5 2.143 0.066 0.000
H6 1.058 -1.453 0.000
H7 -1.911 0.589 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39681.31401.09692.17102.14701.9193
C21.39682.35672.13371.08311.08383.2118
N31.31402.35672.11233.34102.60631.0222
H41.09692.13372.11232.46683.09642.2442
H52.17101.08313.34102.46681.86674.0877
H62.14701.08382.60633.09641.86673.6036
H71.91933.21181.02222.24424.08773.6036

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.680 C1 C2 H6 119.353
C1 N3 H7 109.848 C2 C1 N3 120.745
C2 C1 H4 117.151 N3 C1 H4 122.104
H5 C2 H6 118.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.062      
2 C -0.385      
3 N -0.445      
4 H 0.176      
5 H 0.215      
6 H 0.224      
7 H 0.276      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.011 1.648 0.000 1.934
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.913 -2.851 0.000
y -2.851 -17.802 0.000
z 0.000 0.000 -20.322
Traceless
 xyz
x 2.149 -2.851 0.000
y -2.851 0.816 0.000
z 0.000 0.000 -2.965
Polar
3z2-r2-5.929
x2-y20.889
xy-2.851
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.605 -0.453 0.000
y -0.453 4.283 0.000
z 0.000 0.000 2.227


<r2> (average value of r2) Å2
<r2> 45.489
(<r2>)1/2 6.745

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-133.330383
Energy at 298.15K-133.334544
HF Energy-133.330383
Nuclear repulsion energy64.880760
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/6-311G*
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' 3383 3269 15.37      
2 A' 3235 3126 14.43      
3 A' 3133 3027 6.66      
4 A' 3101 2996 27.88      
5 A' 1509 1458 6.69      
6 A' 1462 1412 4.34      
7 A' 1386 1339 15.36      
8 A' 1246 1204 38.60      
9 A' 1145 1106 26.57      
10 A' 993 959 0.36      
11 A' 495 478 8.80      
12 A" 1078 1042 56.13      
13 A" 820 793 74.40      
14 A" 680 657 6.27      
15 A" 494 477 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 12079.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11672.0 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/6-311G*
ABC
1.97899 0.36801 0.31031

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.130 -0.378 0.000
N3 -1.257 0.065 0.000
H4 0.161 1.526 0.000
H5 2.132 0.035 0.000
H6 1.032 -1.460 0.000
H7 -1.304 -0.961 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39841.31381.09222.17092.16721.9175
C21.39842.42822.13621.08381.08612.5022
N31.31382.42822.03653.38932.75101.0267
H41.09222.13622.03652.47073.11022.8860
H52.17091.08383.38932.47071.85583.5768
H62.16721.08612.75103.11021.85582.3886
H71.91752.50221.02672.88603.57682.3886

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.483 C1 C2 H6 120.937
C1 N3 H7 109.417 C2 C1 N3 127.064
C2 C1 H4 117.597 N3 C1 H4 115.339
H5 C2 H6 117.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.043      
2 C -0.428      
3 N -0.437      
4 H 0.208      
5 H 0.218      
6 H 0.217      
7 H 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.116 -1.095 0.000 2.383
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.969 2.185 0.000
y 2.185 -16.315 0.000
z 0.000 0.000 -20.323
Traceless
 xyz
x -2.650 2.185 0.000
y 2.185 4.331 0.000
z 0.000 0.000 -1.681
Polar
3z2-r2-3.362
x2-y2-4.655
xy2.185
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.324 -0.159 0.000
y -0.159 4.402 0.000
z 0.000 0.000 2.242


<r2> (average value of r2) Å2
<r2> 45.520
(<r2>)1/2 6.747