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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-110.359236
Energy at 298.15K-110.361945
HF Energy-110.007804
Nuclear repulsion energy32.173171
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 CCD/6-311G*
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 3257 3111 54.87      
2 A1 1676 1601 5.30      
3 A1 1424 1360 0.92      
4 A2 1293 1235 0.00      
5 B2 3171 3028 70.78      
6 B2 1598 1526 54.23      

Unscaled Zero Point Vibrational Energy (zpe) 6209.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5930.8 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 CCD/6-311G*
ABC
9.78981 1.30613 1.15238

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 -0.120
N2 0.000 -0.621 -0.120
H3 0.000 1.020 0.837
H4 0.000 -1.020 0.837

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24241.03691.9002
N21.24241.90021.0369
H31.03691.90022.0408
H41.90021.03692.0408

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 112.643 N2 N1 H3 112.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability