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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-110.347480
Energy at 298.15K-110.350191
HF Energy-109.998472
Nuclear repulsion energy32.133549
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**
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 3345 3137 0.00      
2 Ag 1661 1557 0.00      
3 Ag 1644 1542 0.00      
4 Au 1363 1278 102.84      
5 Bu 3372 3162 44.54      
6 Bu 1373 1287 93.19      

Unscaled Zero Point Vibrational Energy (zpe) 6379.4 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5981.4 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**
ABC
9.99976 1.30228 1.15222

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 0.000
N2 0.000 -0.626 0.000
H3 0.993 0.907 0.000
H4 -0.993 -0.907 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25251.03191.8270
N21.25251.82701.0319
H31.03191.82702.6901
H41.82701.03192.6901

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 105.815 N2 N1 H3 105.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability