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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-110.446332
Energy at 298.15K 
HF Energy-110.009447
Nuclear repulsion energy32.642251
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/6-311+G(3df,2p)
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 3160 2979 64.69 271.05 0.10 0.19
2 A1 1739 1640 1.98 19.37 0.32 0.49
3 A1 1665 1570 34.45 9.16 0.62 0.76
4 B1 1072 1011 106.19 1.43 0.75 0.86
5 B2 3199 3016 30.42 309.32 0.75 0.86
6 B2 1347 1270 5.15 2.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6091.0 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5742.0 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/6-311+G(3df,2p)
ABC
11.25194 1.31166 1.17472

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

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 0.752
H3 0.000 0.862 -1.030
H4 0.000 -0.862 -1.030

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20961.03511.0351
N21.20961.98001.9800
H31.03511.98001.7243
H41.03511.98001.7243

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.599 N2 N1 H4 123.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability