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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS cis 2A"
1 2 yes CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-132.478757
Energy at 298.15K-132.482943
HF Energy-132.478757
Nuclear repulsion energy64.651111
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/3-21G*
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' 3298 3124 0.53      
2 A' 3277 3104 1.65      
3 A' 3173 3005 2.42      
4 A' 3081 2919 29.11      
5 A' 1533 1452 12.52      
6 A' 1496 1417 12.70      
7 A' 1335 1264 40.39      
8 A' 1247 1181 6.54      
9 A' 1069 1013 15.45      
10 A' 1013 959 14.57      
11 A' 494 468 12.69      
12 A" 1093 1035 0.18      
13 A" 832 788 22.46      
14 A" 696 660 133.08      
15 A" 525 497 9.01      

Unscaled Zero Point Vibrational Energy (zpe) 12081.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 11443.2 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/3-21G*
ABC
2.06657 0.36557 0.31062

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
C2 1.159 -0.359 0.000
N3 -1.191 -0.157 0.000
H4 0.138 1.509 0.000
H5 2.146 0.082 0.000
H6 1.054 -1.436 0.000
H7 -1.954 0.547 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39871.32531.09282.17312.13881.9577
C21.39872.35802.12831.08151.08223.2416
N31.32532.35802.13093.34532.58401.0382
H41.09282.12832.13092.46293.08422.3026
H52.17311.08153.34532.46291.87004.1261
H62.13881.08222.58403.08421.87003.6031
H71.95773.24161.03822.30264.12613.6031

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.843 C1 C2 H6 118.556
C1 N3 H7 111.275 C2 C1 N3 119.885
C2 C1 H4 116.815 N3 C1 H4 123.300
H5 C2 H6 119.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.033      
2 C -0.344      
3 N -0.516      
4 H 0.195      
5 H 0.207      
6 H 0.229      
7 H 0.262      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.961 1.695 0.000 1.949
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.336 -2.947 0.000
y -2.947 -17.747 0.000
z 0.000 0.000 -20.177
Traceless
 xyz
x 2.626 -2.947 0.000
y -2.947 0.509 0.000
z 0.000 0.000 -3.135
Polar
3z2-r2-6.271
x2-y21.411
xy-2.947
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.093 -0.447 0.000
y -0.447 3.610 0.000
z 0.000 0.000 1.350


<r2> (average value of r2) Å2
<r2> 45.502
(<r2>)1/2 6.746

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-132.479101
Energy at 298.15K-132.483269
HF Energy-132.479101
Nuclear repulsion energy64.562695
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/3-21G*
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' 3267 3094 4.48      
2 A' 3239 3068 16.32      
3 A' 3164 2997 1.80      
4 A' 3145 2979 9.67      
5 A' 1535 1454 7.07      
6 A' 1465 1387 5.72      
7 A' 1400 1326 42.19      
8 A' 1177 1115 53.31      
9 A' 1110 1051 5.85      
10 A' 1010 957 0.24      
11 A' 500 474 7.71      
12 A" 1118 1059 54.02      
13 A" 842 797 84.54      
14 A" 699 662 10.19      
15 A" 483 458 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 12076.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 11439.0 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/3-21G*
ABC
1.96810 0.36388 0.30710

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.141 -0.366 0.000
N3 -1.265 0.053 0.000
H4 0.154 1.523 0.000
H5 2.134 0.062 0.000
H6 1.054 -1.448 0.000
H7 -1.331 -0.989 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40031.32471.08742.16832.16741.9574
C21.40032.44152.13111.08191.08512.5487
N31.32472.44152.04313.39882.76151.0435
H41.08742.13112.04312.46063.10392.9178
H52.16831.08193.39882.46061.85673.6209
H62.16741.08512.76153.10391.85672.4283
H71.95742.54871.04352.91783.62092.4283

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.214 C1 C2 H6 120.870
C1 N3 H7 110.926 C2 C1 N3 127.243
C2 C1 H4 117.335 N3 C1 H4 115.422
H5 C2 H6 117.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.017      
2 C -0.379      
3 N -0.508      
4 H 0.229      
5 H 0.215      
6 H 0.208      
7 H 0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.190 -1.232 0.000 2.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.767 2.273 0.000
y 2.273 -16.131 0.000
z 0.000 0.000 -20.202
Traceless
 xyz
x -2.600 2.273 0.000
y 2.273 4.353 0.000
z 0.000 0.000 -1.753
Polar
3z2-r2-3.506
x2-y2-4.636
xy2.273
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.674 0.027 0.000
y 0.027 3.893 0.000
z 0.000 0.000 1.331


<r2> (average value of r2) Å2
<r2> 45.766
(<r2>)1/2 6.765