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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-110.471684
Energy at 298.15K-110.474385
HF Energy-110.027389
Nuclear repulsion energy31.943937
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 MP4/cc-pVTZ
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 3231 3131        
2 A1 1527 1480        
3 A1 1360 1318        
4 A2 1261 1222        
5 B2 3141 3044        
6 B2 1557 1509        

Unscaled Zero Point Vibrational Energy (zpe) 6038.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5852.3 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 MP4/cc-pVTZ
ABC
9.62585 1.28668 1.13497

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.628 -0.121
N2 0.000 -0.628 -0.121
H3 0.000 1.008 0.844
H4 0.000 -1.008 0.844

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25661.03691.8993
N21.25661.89931.0369
H31.03691.89932.0150
H41.89931.03692.0150

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 111.452 N2 N1 H3 111.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability