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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-110.308352
Energy at 298.15K 
HF Energy-109.991470
Nuclear repulsion energy32.562725
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 CISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3294 3048 46.28      
2 A1 1846 1708 0.02      
3 A1 1667 1542 9.35      
4 B1 1040 962 135.51      
5 B2 3322 3074 52.33      
6 B2 1399 1294 4.42      

Unscaled Zero Point Vibrational Energy (zpe) 6283.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5813.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-311G*
ABC
11.38871 1.29948 1.16639

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.461
N2 0.000 0.000 0.756
H3 0.000 0.857 -1.029
H4 0.000 -0.857 -1.029

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21701.02801.0280
N21.21701.98001.9800
H31.02801.98001.7139
H41.02801.98001.7139

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.531 N2 N1 H4 123.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability