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

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-147.042699
Energy at 298.15K-147.042534
HF Energy-146.608345
Nuclear repulsion energy51.611135
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=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 1521 1433 13.51      
2 A1 1119 1054 9.20      
3 B2 1051 991 4.12      

Unscaled Zero Point Vibrational Energy (zpe) 1845.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1739.1 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 MP2=FULL/6-31G*
ABC
1.41091 1.30988 0.67926

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.866
N2 0.000 0.653 -0.371
N3 0.000 -0.653 -0.371

Atom - Atom Distances (Å)
  C1 N2 N3
C11.39951.3995
N21.39951.3063
N31.39951.3063

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 62.179 C1 N3 N2 62.179
N2 C1 N3 55.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability