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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-147.048188
Energy at 298.15K-147.048037
HF Energy-146.616540
Nuclear repulsion energy52.165301
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1660 1564 15.08      
2 A1 1166 1099 27.76      
3 B2 1073 1011 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 1949.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1836.9 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/6-31+G**
ABC
1.46157 1.31828 0.69312

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.864
N2 0.000 0.642 -0.370
N3 0.000 -0.642 -0.370

Atom - Atom Distances (Å)
  C1 N2 N3
C11.39071.3907
N21.39071.2835
N31.39071.2835

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 62.519 C1 N3 N2 62.519
N2 C1 N3 54.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability