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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-110.532529
Energy at 298.15K 
HF Energy-110.018277
Nuclear repulsion energy32.511016
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 QCISD(T)=FULL/cc-pVQZ
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 3132 3132        
2 A1 1735 1735        
3 A1 1593 1593        
4 B1 1007 1007        
5 B2 3133 3133        
6 B2 1332 1332        

Unscaled Zero Point Vibrational Energy (zpe) 5965.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5965.6 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 QCISD(T)=FULL/cc-pVQZ
ABC
11.26844 1.29781 1.16378

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.461
N2 0.000 0.000 0.756
H3 0.000 0.862 -1.032
H4 0.000 -0.862 -1.032

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21741.03311.0331
N21.21741.98441.9844
H31.03311.98441.7230
H41.03311.98441.7230

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.501 N2 N1 H4 123.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability