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

using model chemistry: TPSSh/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-147.457999
Energy at 298.15K-147.457836
HF Energy-147.457999
Nuclear repulsion energy51.890569
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-pVDZ
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 1596 1552 13.55      
2 A1 1135 1104 17.72      
3 B2 1017 989 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 1874.0 cm-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 1822.3 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-pVDZ
ABC
1.44901 1.30173 0.68571

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.869
N2 0.000 0.645 -0.372
N3 0.000 -0.645 -0.372

Atom - Atom Distances (Å)
  C1 N2 N3
C11.39891.3989
N21.39891.2890
N31.39891.2890

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 62.566 C1 N3 N2 62.566
N2 C1 N3 54.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability