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All results from a given calculation for N2H2 ((Z)-Diazene)

using model chemistry: QCISD(TQ)/6-31+G**

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(TQ)/6-31+G**
 hartrees
Energy at 0K-110.362322
Energy at 298.15K-110.365022
HF Energy-109.990432
Nuclear repulsion energy31.819625
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(TQ)/6-31+G**
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 3262 3262        
2 A1 1572 1572        
3 A1 1371 1371        
4 A2 1245 1245        
5 B2 3174 3174        
6 B2 1549 1549        

Unscaled Zero Point Vibrational Energy (zpe) 6087.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6087.0 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 QCISD(TQ)/6-31+G**
ABC
9.64872 1.27347 1.12499

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 -0.120
N2 0.000 -0.631 -0.120
H3 0.000 1.019 0.843
H4 0.000 -1.019 0.843

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26171.03911.9106
N21.26171.91061.0391
H31.03911.91062.0375
H41.91061.03912.0375

picture of (Z)-Diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.921 N2 N1 H3 111.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability