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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

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 C2V 1A1
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-189.209882
Energy at 298.15K-189.217548
HF Energy-189.209882
Nuclear repulsion energy122.757958
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 A1 3191 3191 0.95      
2 A1 3064 3064 11.69      
3 A1 1740 1740 14.13      
4 A1 1507 1507 0.57      
5 A1 1436 1436 24.25      
6 A1 1125 1125 5.05      
7 A1 905 905 0.46      
8 A1 410 410 0.60      
9 A2 3134 3134 0.00      
10 A2 1516 1516 0.00      
11 A2 1112 1112 0.00      
12 A2 490 490 0.00      
13 A2 114 114 0.00      
14 B1 3133 3133 29.74      
15 B1 1546 1546 29.98      
16 B1 984 984 1.74      
17 B1 278 278 0.28      
18 B2 3190 3190 24.20      
19 B2 3062 3062 2.48      
20 B2 1490 1490 17.58      
21 B2 1414 1414 2.22      
22 B2 1197 1197 14.57      
23 B2 988 988 12.72      
24 B2 641 641 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 18832.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18832.5 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
0.54661 0.22807 0.17129

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.616 -0.781
N2 0.000 -0.616 -0.781
C3 0.000 1.346 0.501
C4 0.000 -1.346 0.501
H5 0.000 2.408 0.271
H6 0.000 -2.408 0.271
H7 -0.887 1.106 1.095
H8 0.887 1.106 1.095
H9 0.887 -1.106 1.095
H10 -0.887 -1.106 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23131.47542.34362.07863.20172.13222.13222.69632.6963
N21.23132.34361.47543.20172.07862.69632.69632.13222.1322
C31.47542.34362.69291.08633.76171.09411.09412.67462.6746
C42.34361.47542.69293.76171.08632.67462.67461.09411.0941
H52.07863.20171.08633.76174.81651.77791.77793.71683.7168
H63.20172.07863.76171.08634.81653.71683.71681.77791.7779
H72.13222.69631.09412.67461.77793.71681.77302.83482.2119
H82.13222.69631.09412.67461.77793.71681.77302.21192.8348
H92.69632.13222.67461.09413.71681.77792.83482.21191.7730
H102.69632.13222.67461.09413.71681.77792.21192.83481.7730

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 119.689 N1 C3 H5 107.487
N1 C3 H7 111.291 N1 C3 H8 111.291
N2 N1 C3 119.689 N2 C4 H6 107.487
N2 C4 H9 111.291 N2 C4 H10 111.291
H5 C3 H7 109.248 H5 C3 H8 109.248
H6 C4 H9 109.248 H6 C4 H10 109.248
H7 C3 H8 108.244 H9 C4 H10 108.244
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 N -0.116      
2 N -0.116      
3 C -0.630      
4 C -0.630      
5 H 0.257      
6 H 0.257      
7 H 0.245      
8 H 0.245      
9 H 0.245      
10 H 0.245      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.300 3.300
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.691 0.000 0.000
y 0.000 -23.694 0.000
z 0.000 0.000 -29.245
Traceless
 xyz
x 1.778 0.000 0.000
y 0.000 3.274 0.000
z 0.000 0.000 -5.052
Polar
3z2-r2-10.104
x2-y2-0.997
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.107 0.000 0.000
y 0.000 7.102 0.000
z 0.000 0.000 4.913


<r2> (average value of r2) Å2
<r2> 79.352
(<r2>)1/2 8.908