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

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

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)/6-31G*
 hartrees
Energy at 0K-110.334796
Energy at 298.15K-110.337496
HF Energy-109.978682
Nuclear repulsion energy31.759646
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)/6-31G*
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 3164 3164        
2 A1 1580 1580        
3 A1 1383 1383        
4 A2 1251 1251        
5 B2 3071 3071        
6 B2 1576 1576        

Unscaled Zero Point Vibrational Energy (zpe) 6012.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6012.3 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 QCISD(TQ)/6-31G*
ABC
9.55922 1.27141 1.12216

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 -0.121
N2 0.000 -0.630 -0.121
H3 0.000 1.028 0.847
H4 0.000 -1.028 0.847

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26081.04681.9203
N21.26081.92031.0468
H31.04681.92032.0557
H41.92031.04682.0557

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 112.312 N2 N1 H3 112.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability