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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-25.130733
Energy at 298.15K-25.130560
HF Energy-24.696052
Nuclear repulsion energy24.945247
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 MP2/CEP-121G*
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 1467 1398 16.95      
2 A1 1079 1028 11.91      
3 B2 1032 983 5.02      

Unscaled Zero Point Vibrational Energy (zpe) 1789.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 1704.6 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 MP2/CEP-121G*
ABC
1.37275 1.28259 0.66307

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.876
N2 0.000 0.662 -0.375
N3 0.000 -0.662 -0.375

Atom - Atom Distances (Å)
  C1 N2 N3
C11.41531.4153
N21.41531.3244
N31.41531.3244

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 62.104 C1 N3 N2 62.104
N2 C1 N3 55.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability