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

using model chemistry: TPSSh/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 TPSSh/6-31G
 hartrees
Energy at 0K-147.344769
Energy at 298.15K-147.344532
HF Energy-147.344769
Nuclear repulsion energy50.250933
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/6-31G
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 1398 1345 13.97      
2 A1 953 917 27.17      
3 B2 855 823 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 1602.9 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1542.1 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/6-31G
ABC
1.36925 1.21086 0.64260

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.901
N2 0.000 0.663 -0.386
N3 0.000 -0.663 -0.386

Atom - Atom Distances (Å)
  C1 N2 N3
C11.44811.4481
N21.44811.3260
N31.44811.3260

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 62.750 C1 N3 N2 62.750
N2 C1 N3 54.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability