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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-110.123205
Energy at 298.15K 
HF Energy-109.915389
Nuclear repulsion energy31.835145
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/6-31G
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 3301 3096 23.98      
2 A1 1850 1735 0.92      
3 A1 1523 1429 0.59      
4 B1 1085 1017 221.79      
5 B2 3342 3134 51.32      
6 B2 1386 1300 9.39      

Unscaled Zero Point Vibrational Energy (zpe) 6243.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5855.2 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/6-31G
ABC
11.36281 1.22781 1.10808

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.479
N2 0.000 0.000 0.777
H3 0.000 0.858 -1.045
H4 0.000 -0.858 -1.045

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25601.02821.0282
N21.25602.01462.0146
H31.02822.01461.7158
H41.02822.01461.7158

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.447 N2 N1 H4 123.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability