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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-147.047515
Energy at 298.15K-147.047367
HF Energy-146.612373
Nuclear repulsion energy52.265274
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 MP3=FULL/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 1692 1587 12.09      
2 A1 1188 1114 20.89      
3 B2 1084 1017 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 1981.3 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1859.1 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 MP3=FULL/6-31G*
ABC
1.47031 1.32031 0.69564

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
N2 0.000 0.640 -0.370
N3 0.000 -0.640 -0.370

Atom - Atom Distances (Å)
  C1 N2 N3
C11.38901.3890
N21.38901.2797
N31.38901.2797

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 62.571 C1 N3 N2 62.571
N2 C1 N3 54.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability