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

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-147.182714
Energy at 298.15K-147.182556
HF Energy-146.664364
Nuclear repulsion energy52.345111
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 QCISD/aug-cc-pVTZ
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 1616 1556 14.78      
2 A1 1142 1099 23.47      
3 B2 1032 993 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1894.8 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1823.6 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 QCISD/aug-cc-pVTZ
ABC
1.47555 1.32363 0.69773

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.862
N2 0.000 0.639 -0.369
N3 0.000 -0.639 -0.369

Atom - Atom Distances (Å)
  C1 N2 N3
C11.38711.3871
N21.38711.2774
N31.38711.2774

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 62.583 C1 N3 N2 62.583
N2 C1 N3 54.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability