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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/STO-3G
 hartrees
Energy at 0K-108.964304
Energy at 298.15K 
HF Energy-108.925320
Nuclear repulsion energy30.842270
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=FULLultrafine/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 3279 3279 13.17 106.95 0.14 0.24
2 A1 1877 1877 0.75 17.05 0.65 0.79
3 A1 1522 1522 0.08 6.09 0.63 0.78
4 B1 894 894 127.92 1.32 0.75 0.86
5 B2 3414 3414 77.66 76.86 0.75 0.86
6 B2 1286 1286 0.82 6.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6136.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6136.0 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=FULLultrafine/STO-3G
ABC
10.87196 1.15146 1.04119

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.487
N2 0.000 0.000 0.803
H3 0.000 0.877 -1.106
H4 0.000 -0.877 -1.106

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.28921.07371.0737
N21.28922.10032.1003
H31.07372.10031.7542
H41.07372.10031.7542

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 125.224 N2 N1 H4 125.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability