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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-188.661338
Energy at 298.15K 
HF Energy-188.047019
Nuclear repulsion energy122.142202
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 MP3/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP3/6-31G*
ABC
0.54269 0.22555 0.16956

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

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 1.353 0.504
C4 0.000 -1.353 0.504
H5 0.000 2.416 0.268
H6 0.000 -2.416 0.268
H7 -0.890 1.114 1.097
H8 0.890 1.114 1.097
H9 0.890 -1.114 1.097
H10 -0.890 -1.114 1.097

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24571.47992.35802.07913.21602.13762.13762.71022.7102
N21.24572.35801.47993.21602.07912.71022.71022.13762.1376
C31.47992.35802.70531.08953.77641.09571.09572.68852.6885
C42.35801.47992.70533.77641.08952.68852.68851.09571.0957
H52.07913.21601.08953.77644.83271.78181.78183.73393.7339
H63.21602.07913.77641.08954.83273.73393.73391.78181.7818
H72.13762.71021.09572.68851.78183.73391.77952.85152.2281
H82.13762.71021.09572.68851.78183.73391.77952.22812.8515
H92.71022.13762.68851.09573.73391.78182.85152.22811.7795
H102.71022.13762.68851.09573.73391.78182.22812.85151.7795

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 119.548 N1 C3 H5 107.057
N1 C3 H7 111.321 N1 C3 H8 111.321
N2 N1 C3 119.548 N2 C4 H6 107.057
N2 C4 H9 111.321 N2 C4 H10 111.321
H5 C3 H7 109.252 H5 C3 H8 109.252
H6 C4 H9 109.252 H6 C4 H10 109.252
H7 C3 H8 108.596 H9 C4 H10 108.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability