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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-108.683360
Energy at 298.15K-108.686017
HF Energy-108.533500
Nuclear repulsion energy30.034150
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 MP2=FULL/STO-3G
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 3408 3030 75.00      
2 A1 1460 1298 0.92      
3 A1 1264 1123 2.79      
4 A2 1246 1107 0.00      
5 B2 3334 2964 35.86      
6 B2 1639 1457 14.79      

Unscaled Zero Point Vibrational Energy (zpe) 6175.6 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5489.5 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 MP2=FULL/STO-3G
ABC
8.33142 1.14086 1.00345

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.673 -0.130
N2 0.000 -0.673 -0.130
H3 0.000 1.017 0.908
H4 0.000 -1.017 0.908

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.34631.09291.9832
N21.34631.98321.0929
H31.09291.98322.0341
H41.98321.09292.0341

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 108.341 N2 N1 H3 108.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability