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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-188.677036
Energy at 298.15K 
HF Energy-188.047191
Nuclear repulsion energy122.248286
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 MP3=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G*
ABC
0.54372 0.22599 0.16990

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 -0.783
N2 0.000 -0.622 -0.783
C3 0.000 1.351 0.503
C4 0.000 -1.351 0.503
H5 0.000 2.415 0.268
H6 0.000 -2.415 0.268
H7 -0.889 1.113 1.096
H8 0.889 1.113 1.096
H9 0.889 -1.113 1.096
H10 -0.889 -1.113 1.096

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24491.47802.35552.07793.21402.13602.13602.70792.7079
N21.24492.35551.47803.21402.07792.70792.70792.13602.1360
C31.47802.35552.70221.08923.77321.09541.09542.68562.6856
C42.35551.47802.70223.77321.08922.68562.68561.09541.0954
H52.07793.21401.08923.77324.82951.78101.78103.73073.7307
H63.21402.07793.77321.08924.82953.73073.73071.78101.7810
H72.13602.70791.09542.68561.78103.73071.77872.84872.2251
H82.13602.70791.09542.68561.78103.73071.77872.22512.8487
H92.70792.13602.68561.09543.73071.78102.84872.22511.7787
H102.70792.13602.68561.09543.73071.78102.22512.84871.7787

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 119.539 N1 C3 H5 107.100
N1 C3 H7 111.338 N1 C3 H8 111.338
N2 N1 C3 119.539 N2 C4 H6 107.100
N2 C4 H9 111.338 N2 C4 H10 111.338
H5 C3 H7 109.229 H5 C3 H8 109.229
H6 C4 H9 109.229 H6 C4 H10 109.229
H7 C3 H8 108.565 H9 C4 H10 108.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability