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

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-147.176714
Energy at 298.15K-147.176565
HF Energy-146.665072
Nuclear repulsion energy52.499697
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/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 1649 1578 13.75      
2 A1 1163 1113 24.62      
3 B2 1073 1027 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 1942.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1858.7 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/aug-cc-pVTZ
ABC
1.48686 1.32898 0.70175

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.860
N2 0.000 0.636 -0.369
N3 0.000 -0.636 -0.369

Atom - Atom Distances (Å)
  C1 N2 N3
C11.38381.3838
N21.38381.2725
N31.38381.2725

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 62.625 C1 N3 N2 62.625
N2 C1 N3 54.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability