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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-20.746846
Energy at 298.15K 
HF Energy-20.432786
Nuclear repulsion energy18.714656
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/CEP-121G*
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 3148 3000 59.29 315.76 0.15 0.26
2 A1 1771 1687 1.42 29.14 0.24 0.38
3 A1 1604 1528 29.43 13.09 0.66 0.79
4 B1 1045 996 127.87 1.94 0.75 0.86
5 B2 3192 3041 69.14 299.20 0.75 0.86
6 B2 1331 1268 10.25 14.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6045.7 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5760.3 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 MP2/CEP-121G*
ABC
11.10742 1.25954 1.13126

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.468
N2 0.000 0.000 0.767
H3 0.000 0.868 -1.047
H4 0.000 -0.868 -1.047

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23571.04321.0432
N21.23572.01152.0115
H31.04322.01151.7355
H41.04322.01151.7355

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.718 N2 N1 H4 123.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability