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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-110.370061
Energy at 298.15K-110.372775
HF Energy-110.019174
Nuclear repulsion energy32.268131
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/6-311G*
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 3320 3171 0.00      
2 Ag 1674 1598 0.00      
3 Ag 1667 1593 0.00      
4 Au 1370 1308 100.14      
5 Bu 3353 3203 31.61      
6 Bu 1390 1328 81.88      

Unscaled Zero Point Vibrational Energy (zpe) 6386.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6099.9 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 CCD/6-311G*
ABC
10.15821 1.31178 1.16175

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 0.000
N2 0.000 -0.623 0.000
H3 0.987 0.915 0.000
H4 -0.987 -0.915 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24531.02961.8274
N21.24531.82741.0296
H31.02961.82742.6922
H41.82741.02962.6922

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 106.507 N2 N1 H3 106.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability