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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-147.065605
Energy at 298.15K-147.065430
HF Energy-146.608551
Nuclear repulsion energy51.605846
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 QCISD(T)/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 1560 1496        
2 A1 1113 1068        
3 B2 989 949        

Unscaled Zero Point Vibrational Energy (zpe) 1831.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1756.6 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 QCISD(T)/6-31G*
ABC
1.42733 1.29432 0.67879

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.872
N2 0.000 0.649 -0.374
N3 0.000 -0.649 -0.374

Atom - Atom Distances (Å)
  C1 N2 N3
C11.40431.4043
N21.40431.2988
N31.40431.2988

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 62.456 C1 N3 N2 62.456
N2 C1 N3 55.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability