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

using model chemistry: PBEPBE/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 PBEPBE/aug-cc-pVTZ
 hartrees
Energy at 0K-189.093708
Energy at 298.15K 
HF Energy-189.093708
Nuclear repulsion energy121.857421
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at PBEPBE/aug-cc-pVTZ
ABC
0.54258 0.22381 0.16858

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/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 1.360 0.501
C4 0.000 -1.360 0.501
H5 0.000 2.429 0.272
H6 0.000 -2.429 0.272
H7 -0.890 1.114 1.103
H8 0.890 1.114 1.103
H9 0.890 -1.114 1.103
H10 -0.890 -1.114 1.103

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24521.48162.36242.09283.22962.14322.14322.71442.7144
N21.24522.36241.48163.22962.09282.71442.71442.14322.1432
C31.48162.36242.71931.09413.79611.10221.10222.69712.6971
C42.36241.48162.71933.79611.09412.69712.69711.10221.1022
H52.09283.22961.09413.79614.85891.79251.79253.74703.7470
H63.22962.09283.79611.09414.85893.74703.74701.79251.7925
H72.14322.71441.10222.69711.79253.74701.78092.85252.2283
H82.14322.71441.10222.69711.79253.74701.78092.22832.8525
H92.71442.14322.69711.10223.74701.79252.85252.22831.7809
H102.71442.14322.69711.10223.74701.79252.22832.85251.7809

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 119.834 N1 C3 H5 107.736
N1 C3 H7 111.249 N1 C3 H8 111.249
N2 N1 C3 119.834 N2 C4 H6 107.736
N2 C4 H9 111.249 N2 C4 H10 111.249
H5 C3 H7 109.400 H5 C3 H8 109.400
H6 C4 H9 109.400 H6 C4 H10 109.400
H7 C3 H8 107.789 H9 C4 H10 107.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.196      
2 N -0.196      
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 3.137 3.137
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.961 0.000 0.000
y 0.000 -24.016 0.000
z 0.000 0.000 -29.566
Traceless
 xyz
x 1.830 0.000 0.000
y 0.000 3.247 0.000
z 0.000 0.000 -5.077
Polar
3z2-r2-10.154
x2-y2-0.945
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.410 0.000 0.000
y 0.000 8.840 0.000
z 0.000 0.000 6.889


<r2> (average value of r2) Å2
<r2> 80.534
(<r2>)1/2 8.974