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

using model chemistry: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-147.491307
Energy at 298.15K-147.491145
HF Energy-147.491307
Nuclear repulsion energy52.187794
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 TPSSh/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 1584 1534 13.64      
2 A1 1129 1093 19.15      
3 B2 1021 988 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 1866.7 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 1807.5 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 TPSSh/cc-pVTZ
ABC
1.46234 1.31990 0.69373

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
N2 0.000 0.642 -0.370
N3 0.000 -0.642 -0.370

Atom - Atom Distances (Å)
  C1 N2 N3
C11.39001.3900
N21.39001.2832
N31.39001.2832

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 62.511 C1 N3 N2 62.511
N2 C1 N3 54.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability