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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-189.048878
Energy at 298.15K 
HF Energy-189.048878
Nuclear repulsion energy121.421679
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 PBEPBEultrafine/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/aug-cc-pVDZ
ABC
0.53854 0.22284 0.16778

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 -0.786
N2 0.000 -0.627 -0.786
C3 0.000 1.361 0.503
C4 0.000 -1.361 0.503
H5 0.000 2.438 0.274
H6 0.000 -2.438 0.274
H7 -0.896 1.111 1.107
H8 0.896 1.111 1.107
H9 0.896 -1.111 1.107
H10 -0.896 -1.111 1.107

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25421.48362.36952.09833.24312.14992.14992.72192.7219
N21.25422.36951.48363.24312.09832.72192.72192.14992.1499
C31.48362.36952.72161.10113.80551.10931.10932.69772.6977
C42.36951.48362.72163.80551.10112.69772.69771.10931.1093
H52.09833.24311.10113.80554.87561.80501.80503.75383.7538
H63.24312.09833.80551.10114.87563.75383.75381.80501.8050
H72.14992.72191.10932.69771.80503.75381.79272.85492.2219
H82.14992.72191.10932.69771.80503.75381.79272.22192.8549
H92.72192.14992.69771.10933.75381.80502.85492.22191.7927
H102.72192.14992.69771.10933.75381.80502.22192.85491.7927

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 119.642 N1 C3 H5 107.633
N1 C3 H7 111.207 N1 C3 H8 111.207
N2 N1 C3 119.642 N2 C4 H6 107.633
N2 C4 H9 111.207 N2 C4 H10 111.207
H5 C3 H7 109.487 H5 C3 H8 109.487
H6 C4 H9 109.487 H6 C4 H10 109.487
H7 C3 H8 107.806 H9 C4 H10 107.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.278      
2 N -0.278      
3 C 0.738      
4 C 0.738      
5 H -0.383      
6 H -0.383      
7 H -0.038      
8 H -0.038      
9 H -0.038      
10 H -0.038      


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 3.153 3.153
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.082 0.000 0.000
y 0.000 -24.044 0.000
z 0.000 0.000 -29.688
Traceless
 xyz
x 1.784 0.000 0.000
y 0.000 3.340 0.000
z 0.000 0.000 -5.125
Polar
3z2-r2-10.249
x2-y2-1.037
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.432 0.000 0.000
y 0.000 8.876 0.000
z 0.000 0.000 6.917


<r2> (average value of r2) Å2
<r2> 80.917
(<r2>)1/2 8.995