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

using model chemistry: CISD/6-31G

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/6-31G
 hartrees
Energy at 0K-110.150343
Energy at 298.15K-110.153052
HF Energy-109.926405
Nuclear repulsion energy31.763549
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/6-31G
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 3302 3097 0.00      
2 Ag 1653 1550 0.00      
3 Ag 1577 1479 0.00      
4 Au 1352 1268 132.93      
5 Bu 3335 3128 38.86      
6 Bu 1362 1278 117.18      

Unscaled Zero Point Vibrational Energy (zpe) 6290.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 5899.5 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 CISD/6-31G
ABC
10.46236 1.25292 1.11892

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.634 0.000
N2 0.000 -0.634 0.000
H3 0.978 0.969 0.000
H4 -0.978 -0.969 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26731.03401.8777
N21.26731.87771.0340
H31.03401.87772.7539
H41.87771.03402.7539

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 108.939 N2 N1 H3 108.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability