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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-133.258009
Energy at 298.15K-133.262184
HF Energy-133.258009
Nuclear repulsion energy65.053665
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/6-311G*
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' 3466 3466 0.15      
2 A' 3294 3294 2.25      
3 A' 3179 3179 3.00      
4 A' 3087 3087 41.35      
5 A' 1528 1528 10.71      
6 A' 1494 1494 2.85      
7 A' 1401 1401 43.27      
8 A' 1274 1274 9.66      
9 A' 1105 1105 26.54      
10 A' 1007 1007 6.31      
11 A' 499 499 13.64      
12 A" 1080 1080 0.21      
13 A" 802 802 7.86      
14 A" 700 700 127.46      
15 A" 501 501 4.44      

Unscaled Zero Point Vibrational Energy (zpe) 12207.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12207.8 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 M06-2X/6-311G*
ABC
2.09760 0.36889 0.31372

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
C2 1.146 -0.394 0.000
N3 -1.186 -0.117 0.000
H4 0.155 1.503 0.000
H5 2.143 0.025 0.000
H6 1.023 -1.469 0.000
H7 -1.898 0.614 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40541.30141.09482.17902.14771.9081
C21.40542.34852.14041.08141.08233.2070
N31.30142.34852.10273.33202.59001.0207
H41.09482.14042.10272.47723.09642.2371
H52.17901.08143.33202.47721.86774.0839
H62.14771.08232.59003.09641.86773.5881
H71.90813.20701.02072.23714.08393.5881

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.840 C1 C2 H6 118.813
C1 N3 H7 109.925 C2 C1 N3 120.325
C2 C1 H4 117.218 N3 C1 H4 122.457
H5 C2 H6 119.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.064      
2 C -0.428      
3 N -0.484      
4 H 0.203      
5 H 0.237      
6 H 0.249      
7 H 0.287      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.173 1.652 0.000 2.026
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.908 -2.903 0.000
y -2.903 -17.605 0.000
z 0.000 0.000 -20.464
Traceless
 xyz
x 2.127 -2.903 0.000
y -2.903 1.081 0.000
z 0.000 0.000 -3.207
Polar
3z2-r2-6.414
x2-y20.697
xy-2.903
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.488 -0.428 0.000
y -0.428 4.134 0.000
z 0.000 0.000 2.221


<r2> (average value of r2) Å2
<r2> 45.316
(<r2>)1/2 6.732

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-133.256971
Energy at 298.15K-133.261141
HF Energy-133.256971
Nuclear repulsion energy65.034578
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/6-311G*
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' 3425 3425 6.77      
2 A' 3277 3277 5.54      
3 A' 3170 3170 2.89      
4 A' 3139 3139 20.04      
5 A' 1514 1514 7.68      
6 A' 1480 1480 3.25      
7 A' 1411 1411 9.34      
8 A' 1270 1270 54.49      
9 A' 1126 1126 21.11      
10 A' 995 995 0.32      
11 A' 507 507 8.50      
12 A" 1105 1105 60.29      
13 A" 815 815 74.81      
14 A" 702 702 1.09      
15 A" 476 476 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 12204.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12204.6 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 M06-2X/6-311G*
ABC
1.97175 0.37054 0.31192

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 1.123 -0.399 0.000
N3 -1.249 0.084 0.000
H4 0.182 1.525 0.000
H5 2.129 -0.003 0.000
H6 1.001 -1.476 0.000
H7 -1.306 -0.939 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40691.30121.09092.17702.17021.9060
C21.40692.42032.14131.08181.08452.4877
N31.30122.42032.03053.37962.73821.0252
H41.09092.14132.03052.47533.11102.8784
H52.17701.08183.37962.47531.85603.5605
H62.17021.08452.73823.11101.85602.3682
H71.90602.48771.02522.87843.56052.3682

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.475 C1 C2 H6 120.620
C1 N3 H7 109.458 C2 C1 N3 126.644
C2 C1 H4 117.465 N3 C1 H4 115.890
H5 C2 H6 117.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.042      
2 C -0.468      
3 N -0.477      
4 H 0.231      
5 H 0.240      
6 H 0.241      
7 H 0.275      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.281 -1.171 0.000 2.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.874 2.252 0.000
y 2.252 -16.282 0.000
z 0.000 0.000 -20.463
Traceless
 xyz
x -2.501 2.252 0.000
y 2.252 4.386 0.000
z 0.000 0.000 -1.885
Polar
3z2-r2-3.769
x2-y2-4.592
xy2.252
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.230 -0.150 0.000
y -0.150 4.269 0.000
z 0.000 0.000 2.227


<r2> (average value of r2) Å2
<r2> 45.354
(<r2>)1/2 6.735