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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-147.088446
Energy at 298.15K-147.088296
HF Energy-146.644530
Nuclear repulsion energy52.343205
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/6-311G*
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 1668 1593 14.64      
2 A1 1168 1116 20.63      
3 B2 1076 1027 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 1955.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1868.1 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 CCD/6-311G*
ABC
1.47796 1.32112 0.69757

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
N2 0.000 0.638 -0.370
N3 0.000 -0.638 -0.370

Atom - Atom Distances (Å)
  C1 N2 N3
C11.38791.3879
N21.38791.2764
N31.38791.2764

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 54.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability