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All results from a given calculation for N2H2 ((E)-diazene)

using model chemistry: CISD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CISD/STO-3G
 hartrees
Energy at 0K-108.712056
Energy at 298.15K-108.714736
HF Energy-108.549222
Nuclear repulsion energy30.395409
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 CISD/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 Ag 3398 3398 0.00      
2 Ag 1721 1721 0.00      
3 Ag 1547 1547 0.00      
4 Au 1296 1296 44.11      
5 Bu 3406 3406 76.91      
6 Bu 1391 1391 51.21      

Unscaled Zero Point Vibrational Energy (zpe) 6378.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6378.7 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 CISD/STO-3G
ABC
8.56129 1.17588 1.03388

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.665 0.000
N2 0.000 -0.665 0.000
H3 1.064 0.904 0.000
H4 -1.064 -0.904 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.32961.09021.8953
N21.32961.89531.0902
H31.09021.89532.7917
H41.89531.09022.7917

picture of (E)-diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 102.666 N2 N1 H3 102.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability