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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-109.561937
Energy at 298.15K 
HF Energy-109.338245
Nuclear repulsion energy31.457089
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 QCISD/3-21G*
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 3039 2921 54.30      
2 A1 1805 1734 0.52      
3 A1 1311 1260 6.50      
4 B1 1030 990 169.86      
5 B2 3021 2903 147.66      
6 B2 1329 1278 8.19      

Unscaled Zero Point Vibrational Energy (zpe) 5766.8 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 5542.4 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 QCISD/3-21G*
ABC
11.21813 1.19719 1.08175

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.482
N2 0.000 0.000 0.787
H3 0.000 0.863 -1.067
H4 0.000 -0.863 -1.067

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26951.04291.0429
N21.26952.04552.0455
H31.04292.04551.7269
H41.04292.04551.7269

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.111 N2 N1 H4 124.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability