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

using model chemistry: TPSSh/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 TPSSh/6-31G**
 hartrees
Energy at 0K-189.277562
Energy at 298.15K 
HF Energy-189.277562
Nuclear repulsion energy121.828267
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 TPSSh/6-31G**
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-31G**
ABC
0.53943 0.22422 0.16846

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 -0.787
N2 0.000 -0.623 -0.787
C3 0.000 1.358 0.505
C4 0.000 -1.358 0.505
H5 0.000 2.423 0.275
H6 0.000 -2.423 0.275
H7 -0.889 1.115 1.101
H8 0.889 1.115 1.101
H9 0.889 -1.115 1.101
H10 -0.889 -1.115 1.101

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24661.48602.36532.08993.22642.14312.14312.71522.7152
N21.24662.36531.48603.22642.08992.71522.71522.14312.1431
C31.48602.36532.71641.08973.78861.09711.09712.69442.6944
C42.36531.48602.71643.78861.08972.69442.69441.09711.0971
H52.08993.22641.08973.78864.84681.78421.78423.74033.7403
H63.22642.08993.78861.08974.84683.74033.74031.78421.7842
H72.14312.71521.09712.69441.78423.74031.77702.85112.2295
H82.14312.71521.09712.69441.78423.74031.77702.22952.8511
H92.71522.14312.69441.09713.74031.78422.85112.22951.7770
H102.71522.14312.69441.09713.74031.78422.22952.85111.7770

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 119.641 N1 C3 H5 107.465
N1 C3 H7 111.237 N1 C3 H8 111.237
N2 N1 C3 119.641 N2 C4 H6 107.465
N2 C4 H9 111.237 N2 C4 H10 111.237
H5 C3 H7 109.356 H5 C3 H8 109.356
H6 C4 H9 109.356 H6 C4 H10 109.356
H7 C3 H8 108.166 H9 C4 H10 108.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.170      
2 N -0.170      
3 C -0.266      
4 C -0.266      
5 H 0.154      
6 H 0.154      
7 H 0.141      
8 H 0.141      
9 H 0.141      
10 H 0.141      


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 3.215 3.215
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.024 0.000 0.000
y 0.000 7.130 0.000
z 0.000 0.000 4.842


<r2> (average value of r2) Å2
<r2> 80.019
(<r2>)1/2 8.945