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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: M06-2X/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 M06-2X/6-31G
 hartrees
Energy at 0K-133.183719
Energy at 298.15K-133.187946
HF Energy-133.183719
Nuclear repulsion energy64.710289
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 M06-2X/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' 3415 3415 2.62      
2 A' 3319 3319 2.98      
3 A' 3202 3202 3.60      
4 A' 3120 3120 36.04      
5 A' 1543 1543 11.15      
6 A' 1497 1497 6.53      
7 A' 1350 1350 34.12      
8 A' 1264 1264 8.28      
9 A' 1112 1112 28.38      
10 A' 1016 1016 14.45      
11 A' 503 503 13.92      
12 A" 1087 1087 0.04      
13 A" 851 851 18.32      
14 A" 715 715 151.47      
15 A" 540 540 5.53      

Unscaled Zero Point Vibrational Energy (zpe) 12267.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12267.0 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 M06-2X/6-31G
ABC
2.08047 0.36531 0.31074

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
C2 1.160 -0.355 0.000
N3 -1.190 -0.158 0.000
H4 0.119 1.510 0.000
H5 2.146 0.091 0.000
H6 1.067 -1.433 0.000
H7 -1.961 0.522 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39661.32421.09282.17122.14141.9637
C21.39662.35792.13511.08211.08283.2418
N31.32422.35792.11993.34482.59221.0282
H41.09282.13512.11992.47343.09182.3029
H52.17121.08213.34482.47341.86814.1294
H62.14141.08282.59223.09181.86813.6045
H71.96373.24181.02822.30294.12943.6045

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.797 C1 C2 H6 118.920
C1 N3 H7 112.573 C2 C1 N3 120.114
C2 C1 H4 117.592 N3 C1 H4 122.294
H5 C2 H6 119.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.029      
2 C -0.246      
3 N -0.484      
4 H 0.150      
5 H 0.158      
6 H 0.179      
7 H 0.272      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.098 1.835 0.000 2.138
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.345 -3.189 0.000
y -3.189 -17.971 0.000
z 0.000 0.000 -20.079
Traceless
 xyz
x 2.680 -3.189 0.000
y -3.189 0.241 0.000
z 0.000 0.000 -2.921
Polar
3z2-r2-5.842
x2-y21.626
xy-3.189
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.487 -0.381 0.000
y -0.381 3.902 0.000
z 0.000 0.000 1.575


<r2> (average value of r2) Å2
<r2> 45.528
(<r2>)1/2 6.747

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/6-31G
 hartrees
Energy at 0K-133.182769
Energy at 298.15K-133.186972
HF Energy-133.182769
Nuclear repulsion energy64.629036
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 M06-2X/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' 3362 3362 17.74      
2 A' 3297 3297 6.52      
3 A' 3196 3196 11.10      
4 A' 3185 3185 6.84      
5 A' 1531 1531 6.46      
6 A' 1470 1470 4.23      
7 A' 1391 1391 18.67      
8 A' 1210 1210 37.85      
9 A' 1158 1158 40.47      
10 A' 1011 1011 1.08      
11 A' 503 503 9.21      
12 A" 1104 1104 59.71      
13 A" 857 857 88.07      
14 A" 713 713 15.39      
15 A" 503 503 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 12245.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12245.7 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 M06-2X/6-31G
ABC
1.95618 0.36555 0.30800

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.140 -0.362 0.000
N3 -1.261 0.044 0.000
H4 0.138 1.529 0.000
H5 2.134 0.064 0.000
H6 1.053 -1.444 0.000
H7 -1.337 -0.986 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39921.32461.08722.16892.16711.9628
C21.39922.43442.13911.08221.08562.5546
N31.32462.43442.04003.39522.75091.0332
H41.08722.13912.04002.47553.11002.9160
H52.16891.08223.39522.47551.85583.6273
H62.16711.08562.75093.11001.85582.4339
H71.96282.55461.03322.91603.62732.4339

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.347 C1 C2 H6 120.901
C1 N3 H7 112.113 C2 C1 N3 126.673
C2 C1 H4 118.162 N3 C1 H4 115.165
H5 C2 H6 117.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.022      
2 C -0.279      
3 N -0.465      
4 H 0.178      
5 H 0.167      
6 H 0.160      
7 H 0.261      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.417 -1.299 0.000 2.744
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.164 2.447 0.000
y 2.447 -16.161 0.000
z 0.000 0.000 -20.104
Traceless
 xyz
x -3.031 2.447 0.000
y 2.447 4.473 0.000
z 0.000 0.000 -1.442
Polar
3z2-r2-2.884
x2-y2-5.003
xy2.447
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.130 -0.006 0.000
y -0.006 4.132 0.000
z 0.000 0.000 1.569


<r2> (average value of r2) Å2
<r2> 45.760
(<r2>)1/2 6.765