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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.739648
Energy at 298.15K 
HF Energy-188.061724
Nuclear repulsion energy122.458244
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/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31+G**
ABC
0.54459 0.22682 0.17036

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

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 1.349 0.504
C4 0.000 -1.349 0.504
H5 0.000 2.407 0.273
H6 0.000 -2.407 0.273
H7 -0.885 1.109 1.092
H8 0.885 1.109 1.092
H9 0.885 -1.109 1.092
H10 -0.885 -1.109 1.092

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24441.47772.35402.07383.20812.12932.12932.70062.7006
N21.24442.35401.47773.20812.07382.70062.70062.12932.1293
C31.47772.35402.69831.08313.76351.08971.08972.67772.6777
C42.35401.47772.69833.76351.08312.67772.67771.08971.0897
H52.07383.20811.08313.76354.81461.77221.77223.71703.7170
H63.20812.07383.76351.08314.81463.71703.71701.77221.7722
H72.12932.70061.08972.67771.77223.71701.77102.83772.2173
H82.12932.70061.08972.67771.77223.71701.77102.21732.8377
H92.70062.12932.67771.08973.71701.77222.83772.21731.7710
H102.70062.12932.67771.08973.71701.77222.21732.83771.7710

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 119.468 N1 C3 H5 107.158
N1 C3 H7 111.167 N1 C3 H8 111.167
N2 N1 C3 119.468 N2 C4 H6 107.158
N2 C4 H9 111.167 N2 C4 H10 111.167
H5 C3 H7 109.306 H5 C3 H8 109.306
H6 C4 H9 109.306 H6 C4 H10 109.306
H7 C3 H8 108.701 H9 C4 H10 108.701
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability