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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-110.337784
Energy at 298.15K-110.340493
HF Energy-109.987837
Nuclear repulsion energy32.069049
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/6-31G**
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 3308 3102 45.79      
2 A1 1672 1567 5.05      
3 A1 1406 1318 0.96      
4 A2 1296 1215 0.00      
5 B2 3224 3023 78.22      
6 B2 1595 1495 60.24      

Unscaled Zero Point Vibrational Energy (zpe) 6249.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5859.8 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/6-31G**
ABC
9.72646 1.29693 1.14434

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 -0.120
N2 0.000 -0.624 -0.120
H3 0.000 1.015 0.840
H4 0.000 -1.015 0.840

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24891.03651.8999
N21.24891.89991.0365
H31.03651.89992.0301
H41.89991.03652.0301

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 112.138 N2 N1 H3 112.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability