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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-110.386582
Energy at 298.15K 
HF Energy-110.010388
Nuclear repulsion energy32.709017
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/cc-pVTZ
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 3296 3064 40.59      
2 A1 1784 1658 0.60      
3 A1 1663 1546 8.23      
4 B1 1029 956 118.94      
5 B2 3339 3105 25.15      
6 B2 1376 1279 1.61      

Unscaled Zero Point Vibrational Energy (zpe) 6242.5 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 5804.3 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/cc-pVTZ
ABC
11.40469 1.31314 1.17755

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.460
N2 0.000 0.000 0.752
H3 0.000 0.856 -1.022
H4 0.000 -0.856 -1.022

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21131.02441.0244
N21.21131.96951.9695
H31.02441.96951.7127
H41.02441.96951.7127

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.288 N2 N1 H4 123.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability