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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-108.630095
Energy at 298.15K 
HF Energy-108.531298
Nuclear repulsion energy30.976353
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=FULL/STO-3G
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 3408 3029 0.29 86.70 0.14 0.24
2 A1 1897 1686 2.76 13.81 0.67 0.81
3 A1 1582 1406 0.72 10.16 0.54 0.70
4 B1 927 824 126.66 0.62 0.75 0.86
5 B2 3590 3191 42.20 56.53 0.75 0.86
6 B2 1313 1167 0.09 4.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6358.4 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5652.0 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 MP2=FULL/STO-3G
ABC
10.92095 1.16211 1.05034

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.485
N2 0.000 0.000 0.799
H3 0.000 0.875 -1.098
H4 0.000 -0.875 -1.098

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.28421.06821.0682
N21.28422.08882.0888
H31.06822.08881.7502
H41.06822.08881.7502

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.990 N2 N1 H4 124.990
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability