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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-189.093696
Energy at 298.15K 
HF Energy-189.093696
Nuclear repulsion energy121.868029
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-pVTZ
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/aug-cc-pVTZ
ABC
0.54225 0.22400 0.16866

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 -0.784
N2 0.000 -0.623 -0.784
C3 0.000 1.359 0.502
C4 0.000 -1.359 0.502
H5 0.000 2.429 0.273
H6 0.000 -2.429 0.273
H7 -0.890 1.112 1.102
H8 0.890 1.112 1.102
H9 0.890 -1.112 1.102
H10 -0.890 -1.112 1.102

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24541.48162.36222.09303.22962.14292.14292.71342.7134
N21.24542.36221.48163.22962.09302.71342.71342.14292.1429
C31.48162.36222.71781.09413.79471.10211.10212.69472.6947
C42.36221.48162.71783.79471.09412.69472.69471.10211.1021
H52.09303.22961.09413.79474.85791.79261.79263.74463.7446
H63.22962.09303.79471.09414.85793.74463.74461.79261.7926
H72.14292.71341.10212.69471.79263.74461.78102.84992.2249
H82.14292.71341.10212.69471.79263.74461.78102.22492.8499
H92.71342.14292.69471.10213.74461.79262.84992.22491.7810
H102.71342.14292.69471.10213.74461.79262.22492.84991.7810

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 119.795 N1 C3 H5 107.751
N1 C3 H7 111.219 N1 C3 H8 111.219
N2 N1 C3 119.795 N2 C4 H6 107.751
N2 C4 H9 111.219 N2 C4 H10 111.219
H5 C3 H7 109.417 H5 C3 H8 109.417
H6 C4 H9 109.417 H6 C4 H10 109.417
H7 C3 H8 107.800 H9 C4 H10 107.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.197      
2 N -0.197      
3 C -0.507      
4 C -0.507      
5 H 0.237      
6 H 0.237      
7 H 0.234      
8 H 0.234      
9 H 0.234      
10 H 0.234      


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 3.138 3.138
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.961 0.000 0.000
y 0.000 -24.021 0.000
z 0.000 0.000 -29.568
Traceless
 xyz
x 1.833 0.000 0.000
y 0.000 3.244 0.000
z 0.000 0.000 -5.077
Polar
3z2-r2-10.154
x2-y2-0.940
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.408 0.000 0.000
y 0.000 8.837 0.000
z 0.000 0.000 6.887


<r2> (average value of r2) Å2
<r2> 80.502
(<r2>)1/2 8.972