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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-188.959667
Energy at 298.15K 
HF Energy-188.134426
Nuclear repulsion energy119.682999
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 MP4/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pVTZ
ABC
1.37178 0.14834 0.14087

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.379 0.499 0.000
N2 -0.379 -0.499 0.000
C3 -0.379 1.757 0.000
C4 0.379 -1.757 0.000
H5 -1.456 1.578 0.000
H6 1.456 -1.578 0.000
H7 -0.081 2.328 0.881
H8 -0.081 2.328 -0.881
H9 0.081 -2.328 0.881
H10 0.081 -2.328 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25331.46872.25562.12892.33932.08162.08162.97562.9756
N21.25332.25561.46872.33932.12892.97562.97562.08162.0816
C31.46872.25563.59431.09173.80621.09141.09144.20364.2036
C42.25561.46873.59433.80621.09174.20364.20361.09141.0914
H52.12892.33931.09173.80624.29411.79681.79684.28874.2887
H62.33932.12893.80621.09174.29414.28874.28871.79681.7968
H72.08162.97561.09144.20361.79684.28871.76264.65814.9804
H82.08162.97561.09144.20361.79684.28871.76264.98044.6581
H92.97562.08164.20361.09144.28871.79684.65814.98041.7626
H102.97562.08164.20361.09144.28871.79684.98044.65811.7626

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 111.675 N1 C3 H5 111.657
N1 C3 H7 107.884 N1 C3 H8 107.884
N2 N1 C3 111.675 N2 C4 H6 111.657
N2 C4 H9 107.884 N2 C4 H10 107.884
H5 C3 H7 110.782 H5 C3 H8 110.782
H6 C4 H9 110.782 H6 C4 H10 110.782
H7 C3 H8 107.695 H9 C4 H10 107.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability