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

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-188.899679
Energy at 298.15K 
HF Energy-188.107145
Nuclear repulsion energy121.990139
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 CCSD(T)=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/TZVP
ABC
0.53632 0.22647 0.16943

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 -0.789
N2 0.000 -0.625 -0.789
C3 0.000 1.349 0.508
C4 0.000 -1.349 0.508
H5 0.000 2.413 0.283
H6 0.000 -2.413 0.283
H7 -0.889 1.103 1.097
H8 0.889 1.103 1.097
H9 0.889 -1.103 1.097
H10 -0.889 -1.103 1.097

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24951.48622.36222.08523.22152.13912.13912.70762.7076
N21.24952.36221.48623.22152.08522.70762.70762.13912.1391
C31.48622.36222.69821.08743.76881.09411.09412.67352.6735
C42.36221.48622.69823.76881.08742.67352.67351.09411.0941
H52.08523.22151.08743.76884.82591.78001.78003.71633.7163
H63.22152.08523.76881.08744.82593.71633.71631.78001.7800
H72.13912.70761.09412.67351.78003.71631.77782.83272.2053
H82.13912.70761.09412.67351.78003.71631.77782.20532.8327
H92.70762.13912.67351.09413.71631.78002.83272.20531.7778
H102.70762.13912.67351.09413.71631.78002.20532.83271.7778

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 119.169 N1 C3 H5 107.224
N1 C3 H7 111.084 N1 C3 H8 111.084
N2 N1 C3 119.169 N2 C4 H6 107.224
N2 C4 H9 111.084 N2 C4 H10 111.084
H5 C3 H7 109.370 H5 C3 H8 109.370
H6 C4 H9 109.370 H6 C4 H10 109.370
H7 C3 H8 108.679 H9 C4 H10 108.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability