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

using model chemistry: QCISD/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/6-31+G**
 hartrees
Energy at 0K-110.349337
Energy at 298.15K-110.352041
HF Energy-109.991600
Nuclear repulsion energy31.976037
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/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 3297 3117 43.50      
2 A1 1629 1540 3.44      
3 A1 1383 1308 0.10      
4 A2 1271 1201 0.00      
5 B2 3209 3034 54.32      
6 B2 1565 1480 40.82      

Unscaled Zero Point Vibrational Energy (zpe) 6177.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 5839.9 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/6-31+G**
ABC
9.71586 1.28751 1.13686

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 -0.120
N2 0.000 -0.627 -0.120
H3 0.000 1.017 0.841
H4 0.000 -1.017 0.841

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25391.03671.9040
N21.25391.90401.0367
H31.03671.90402.0338
H41.90401.03672.0338

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 112.094 N2 N1 H3 112.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability