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

using model chemistry: PBEPBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31G**
 hartrees
Energy at 0K-189.028717
Energy at 298.15K 
HF Energy-189.028717
Nuclear repulsion energy121.277508
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 PBEPBE/6-31G**
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31G**
ABC
0.53658 0.22199 0.16701

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 -0.789
N2 0.000 -0.627 -0.789
C3 0.000 1.364 0.504
C4 0.000 -1.364 0.504
H5 0.000 2.439 0.277
H6 0.000 -2.439 0.277
H7 -0.892 1.121 1.110
H8 0.892 1.121 1.110
H9 0.892 -1.121 1.110
H10 -0.892 -1.121 1.110

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25381.48812.37402.10183.24542.15482.15482.73012.7301
N21.25382.37401.48813.24542.10182.73012.73012.15482.1548
C31.48812.37402.72871.09793.80961.10571.10572.70892.7089
C42.37401.48812.72873.80961.09792.70892.70891.10571.1057
H52.10183.24541.09793.80964.87701.79621.79623.76253.7625
H63.24542.10183.80961.09794.87703.76253.76251.79621.7962
H72.15482.73011.10572.70891.79623.76251.78472.86502.2412
H82.15482.73011.10572.70891.79623.76251.78472.24122.8650
H92.73012.15482.70891.10573.76251.79622.86502.24121.7847
H102.73012.15482.70891.10573.76251.79622.24122.86501.7847

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 119.705 N1 C3 H5 107.779
N1 C3 H7 111.504 N1 C3 H8 111.504
N2 N1 C3 119.705 N2 C4 H6 107.779
N2 C4 H9 111.504 N2 C4 H10 111.504
H5 C3 H7 109.201 H5 C3 H8 109.201
H6 C4 H9 109.201 H6 C4 H10 109.201
H7 C3 H8 107.618 H9 C4 H10 107.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.155      
2 N -0.155      
3 C -0.275      
4 C -0.275      
5 H 0.149      
6 H 0.149      
7 H 0.140      
8 H 0.140      
9 H 0.140      
10 H 0.140      


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 3.136 3.136
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.415 0.000 0.000
y 0.000 -23.342 0.000
z 0.000 0.000 -28.492
Traceless
 xyz
x 1.502 0.000 0.000
y 0.000 3.111 0.000
z 0.000 0.000 -4.613
Polar
3z2-r2-9.227
x2-y2-1.073
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.074 0.000 0.000
y 0.000 7.327 0.000
z 0.000 0.000 4.981


<r2> (average value of r2) Å2
<r2> 80.647
(<r2>)1/2 8.980