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: B2PLYP=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-110.503297
Energy at 298.15K 
HF Energy-110.395517
Nuclear repulsion energy32.325025
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 B2PLYP=FULL/cc-pVDZ
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 2999 2875 121.86 405.18 0.14 0.25
2 A1 1726 1654 8.29 37.67 0.20 0.33
3 A1 1628 1560 33.54 21.18 0.48 0.65
4 B1 992 951 90.34 3.30 0.75 0.86
5 B2 2956 2833 202.11 468.78 0.75 0.86
6 B2 1322 1267 3.76 17.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5811.5 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5570.3 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 B2PLYP=FULL/cc-pVDZ
ABC
11.13269 1.28554 1.15246

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.458
N2 0.000 0.000 0.760
H3 0.000 0.867 -1.055
H4 0.000 -0.867 -1.055

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21761.05241.0524
N21.21762.01092.0109
H31.05242.01091.7335
H41.05242.01091.7335

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.557 N2 N1 H4 124.557
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability