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

using model chemistry: TPSSh/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 TPSSh/6-311G*
 hartrees
Energy at 0K-189.311369
Energy at 298.15K 
HF Energy-189.311369
Nuclear repulsion energy122.067725
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/6-311G*
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-311G*
ABC
0.54131 0.22506 0.16910

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 -0.785
N2 0.000 -0.621 -0.785
C3 0.000 1.356 0.504
C4 0.000 -1.356 0.504
H5 0.000 2.419 0.272
H6 0.000 -2.419 0.272
H7 -0.888 1.114 1.099
H8 0.888 1.114 1.099
H9 0.888 -1.114 1.099
H10 -0.888 -1.114 1.099

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24131.48422.36002.08573.21802.14072.14072.71092.7109
N21.24132.36001.48423.21802.08572.71092.71092.14072.1407
C31.48422.36002.71231.08783.78211.09601.09602.69172.6917
C42.36001.48422.71233.78211.08782.69172.69171.09601.0960
H52.08573.21801.08783.78214.83771.78201.78203.73583.7358
H63.21802.08573.78211.08784.83773.73583.73581.78201.7820
H72.14072.71091.09602.69171.78203.73581.77602.84962.2285
H82.14072.71091.09602.69171.78203.73581.77602.22852.8496
H92.71092.14072.69171.09603.73581.78202.84962.22851.7760
H102.71092.14072.69171.09603.73581.78202.22852.84961.7760

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 119.706 N1 C3 H5 107.371
N1 C3 H7 111.242 N1 C3 H8 111.242
N2 N1 C3 119.706 N2 C4 H6 107.371
N2 C4 H9 111.242 N2 C4 H10 111.242
H5 C3 H7 109.365 H5 C3 H8 109.365
H6 C4 H9 109.365 H6 C4 H10 109.365
H7 C3 H8 108.229 H9 C4 H10 108.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.118      
2 N -0.118      
3 C -0.564      
4 C -0.564      
5 H 0.234      
6 H 0.234      
7 H 0.224      
8 H 0.224      
9 H 0.224      
10 H 0.224      


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 3.414 3.414
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 4.201 0.000 0.000
y 0.000 7.408 0.000
z 0.000 0.000 5.129


<r2> (average value of r2) Å2
<r2> 80.003
(<r2>)1/2 8.944