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All results from a given calculation for CN2 (3H-Diazirin-3-ylidene)

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 C2V 1A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-147.039787
Energy at 298.15K-147.039636
HF Energy-146.611742
Nuclear repulsion energy52.134124
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
(Å4/u)
Dep P Dep U
1 A1 1662 1558 14.04      
2 A1 1170 1097 20.60      
3 B2 1071 1004 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 1951.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1829.8 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
1.46252 1.31410 0.69217

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.865
N2 0.000 0.642 -0.371
N3 0.000 -0.642 -0.371

Atom - Atom Distances (Å)
  C1 N2 N3
C11.39241.3924
N21.39241.2831
N31.39241.2831

picture of 3H-Diazirin-3-ylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 62.564 C1 N3 N2 62.564
N2 C1 N3 54.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability