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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-110.403743
Energy at 298.15K-110.406455
HF Energy-110.007090
Nuclear repulsion energy32.276840
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/6-31G(2df,p)
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 3328 3152 0.00      
2 Ag 1666 1578 0.00      
3 Ag 1635 1549 0.00      
4 Au 1359 1287 95.95      
5 Bu 3358 3180 20.22      
6 Bu 1372 1300 100.04      

Unscaled Zero Point Vibrational Energy (zpe) 6358.7 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 6023.0 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/6-31G(2df,p)
ABC
10.06529 1.31562 1.16354

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 0.000
N2 0.000 -0.622 0.000
H3 0.991 0.908 0.000
H4 -0.991 -0.908 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24461.03131.8235
N21.24461.82351.0313
H31.03131.82352.6885
H41.82351.03132.6885

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 106.111 N2 N1 H3 106.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability