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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-110.499828
Energy at 298.15K 
HF Energy-110.390753
Nuclear repulsion energy32.351205
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 3080 3080 100.14 344.41 0.14 0.25
2 A1 1772 1772 4.94 31.89 0.22 0.36
3 A1 1629 1629 27.84 15.60 0.52 0.69
4 B1 1011 1011 115.63 3.57 0.75 0.86
5 B2 3065 3065 162.08 353.05 0.75 0.86
6 B2 1343 1343 8.50 19.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5950.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5950.0 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
11.25439 1.28405 1.15255

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 -0.461
N2 0.000 0.000 0.760
H3 0.000 0.862 -1.048
H4 0.000 -0.862 -1.048

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.22061.04311.0431
N21.22062.00302.0030
H31.04312.00301.7241
H41.04312.00301.7241

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.269 N2 N1 H4 124.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability