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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-110.522757
Energy at 298.15K 
HF Energy-110.395777
Nuclear repulsion energy32.479086
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(2df,p)
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 3077 3077 91.44 309.32 0.14 0.24
2 A1 1756 1756 2.51 28.73 0.23 0.38
3 A1 1626 1626 26.81 12.51 0.58 0.74
4 B1 1012 1012 97.73 3.05 0.75 0.86
5 B2 3056 3056 129.82 321.45 0.75 0.86
6 B2 1342 1342 5.37 14.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5934.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5934.8 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(2df,p)
ABC
11.27383 1.29610 1.16246

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.458
N2 0.000 0.000 0.756
H3 0.000 0.861 -1.044
H4 0.000 -0.861 -1.044

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21461.04171.0417
N21.21461.99591.9959
H31.04171.99591.7226
H41.04171.99591.7226

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.225 N2 N1 H4 124.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability