return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-110.138049
Energy at 298.15K 
HF Energy-109.936941
Nuclear repulsion energy31.348887
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 MP2/SDD
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 3254 3141 13.34 233.50 0.14 0.24
2 A1 1794 1732 1.46 19.21 0.30 0.46
3 A1 1453 1403 2.28 9.61 0.72 0.84
4 B1 1114 1075 208.08 0.65 0.75 0.86
5 B2 3347 3231 33.54 172.31 0.75 0.86
6 B2 1337 1291 15.46 11.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6149.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5935.9 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 MP2/SDD
ABC
11.06978 1.18788 1.07276

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.489
N2 0.000 0.000 0.790
H3 0.000 0.869 -1.055
H4 0.000 -0.869 -1.055

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.27941.03701.0370
N21.27942.03942.0394
H31.03702.03941.7384
H41.03702.03941.7384

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.046 N2 N1 H4 123.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability