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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-110.490159
Energy at 298.15K 
HF Energy-110.384384
Nuclear repulsion energy32.326762
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/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 3061 2903 102.95 343.90 0.15 0.25
2 A1 1785 1693 5.21 32.91 0.23 0.37
3 A1 1632 1548 30.20 16.66 0.49 0.66
4 B1 1004 952 120.44 3.68 0.75 0.86
5 B2 3030 2873 172.78 359.55 0.75 0.86
6 B2 1350 1280 9.31 21.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5931.2 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5625.1 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/6-31G*
ABC
11.20409 1.28320 1.15133

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.460
N2 0.000 0.000 0.760
H3 0.000 0.864 -1.050
H4 0.000 -0.864 -1.050

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.22041.04621.0462
N21.22042.00612.0061
H31.04622.00611.7280
H41.04622.00611.7280

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.331 N2 N1 H4 124.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability