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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-133.264952
Energy at 298.15K-133.269136
HF Energy-133.264952
Nuclear repulsion energy65.057978
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' 3470 3470 1.64      
2 A' 3285 3285 1.11      
3 A' 3171 3171 2.08      
4 A' 3077 3077 36.48      
5 A' 1515 1515 10.28      
6 A' 1485 1485 3.26      
7 A' 1389 1389 40.46      
8 A' 1264 1264 10.68      
9 A' 1099 1099 25.69      
10 A' 1000 1000 6.82      
11 A' 497 497 13.05      
12 A" 1076 1076 0.03      
13 A" 808 808 8.34      
14 A" 696 696 116.00      
15 A" 507 507 3.46      

Unscaled Zero Point Vibrational Energy (zpe) 12169.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12169.2 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
2.09505 0.36911 0.31382

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 -0.118 0.000
H4 0.155 1.503 0.000
H5 2.142 0.028 0.000
H6 1.021 -1.468 0.000
H7 -1.897 0.614 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40541.30181.09442.17732.14621.9069
C21.40542.34832.14011.08091.08203.2058
N31.30182.34832.10333.33072.58711.0207
H41.09442.14012.10332.47483.09492.2359
H52.17731.08093.33072.47481.86924.0811
H62.14621.08202.58713.09491.86923.5849
H71.90693.20581.02072.23594.08113.5849

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.714 C1 C2 H6 118.700
C1 N3 H7 109.789 C2 C1 N3 120.268
C2 C1 H4 117.220 N3 C1 H4 122.512
H5 C2 H6 119.586
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 -0.028      
2 C -0.234      
3 N -0.353      
4 H 0.116      
5 H 0.150      
6 H 0.161      
7 H 0.187      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.166 1.605 0.000 1.984
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.962 -2.803 0.000
y -2.803 -17.606 0.000
z 0.000 0.000 -20.310
Traceless
 xyz
x 1.996 -2.803 0.000
y -2.803 1.030 0.000
z 0.000 0.000 -3.026
Polar
3z2-r2-6.052
x2-y20.644
xy-2.803
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.544 -0.440 0.000
y -0.440 4.187 0.000
z 0.000 0.000 2.319


<r2> (average value of r2) Å2
<r2> 45.279
(<r2>)1/2 6.729

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-133.264097
Energy at 298.15K-133.268277
HF Energy-133.264097
Nuclear repulsion energy65.054541
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' 3430 3430 2.77      
2 A' 3269 3269 3.59      
3 A' 3161 3161 1.81      
4 A' 3126 3126 17.38      
5 A' 1502 1502 7.94      
6 A' 1471 1471 2.53      
7 A' 1404 1404 7.47      
8 A' 1260 1260 52.94      
9 A' 1122 1122 21.38      
10 A' 989 989 0.32      
11 A' 505 505 8.26      
12 A" 1101 1101 56.24      
13 A" 819 819 68.14      
14 A" 702 702 1.95      
15 A" 481 481 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 12170.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12170.3 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
1.96844 0.37114 0.31227

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 0.450 0.000
C2 1.122 -0.398 0.000
N3 -1.249 0.083 0.000
H4 0.184 1.525 0.000
H5 2.128 -0.001 0.000
H6 0.996 -1.475 0.000
H7 -1.298 -0.941 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40661.30171.09072.17522.16751.9028
C21.40662.41912.14011.08141.08392.4804
N31.30172.41912.03273.37772.73251.0250
H41.09072.14012.03272.47193.10822.8771
H52.17521.08143.37772.47191.85793.5527
H62.16751.08392.73253.10821.85792.3558
H71.90282.48041.02502.87713.55272.3558

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.373 C1 C2 H6 120.433
C1 N3 H7 109.153 C2 C1 N3 126.522
C2 C1 H4 117.404 N3 C1 H4 116.074
H5 C2 H6 118.195
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 -0.019      
2 C -0.263      
3 N -0.338      
4 H 0.142      
5 H 0.152      
6 H 0.151      
7 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.244 -1.116 0.000 2.506
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.805 2.168 0.000
y 2.168 -16.312 0.000
z 0.000 0.000 -20.310
Traceless
 xyz
x -2.494 2.168 0.000
y 2.168 4.246 0.000
z 0.000 0.000 -1.752
Polar
3z2-r2-3.504
x2-y2-4.494
xy2.168
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.274 -0.151 0.000
y -0.151 4.317 0.000
z 0.000 0.000 2.329


<r2> (average value of r2) Å2
<r2> 45.266
(<r2>)1/2 6.728