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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CISD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-110.313682
Energy at 298.15K 
HF Energy-109.988887
Nuclear repulsion energy32.375451
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 CISD/daug-cc-pVDZ
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 3273 3273 47.64      
2 A1 1774 1774 0.34      
3 A1 1654 1654 8.22      
4 B1 1013 1013 123.68      
5 B2 3325 3325 17.14      
6 B2 1357 1357 3.48      

Unscaled Zero Point Vibrational Energy (zpe) 6198.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6198.1 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 CISD/daug-cc-pVDZ
ABC
11.18459 1.28570 1.15314

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.466
N2 0.000 0.000 0.760
H3 0.000 0.865 -1.029
H4 0.000 -0.865 -1.029

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.22521.03231.0323
N21.22521.98701.9870
H31.03231.98701.7295
H41.03231.98701.7295

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.103 N2 N1 H4 123.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability