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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-144.923074
Energy at 298.15K-144.922868
HF Energy-144.691239
Nuclear repulsion energy47.607451
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/STO-3G
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 1314 1146 5.68      
2 A1 1040 906 9.62      
3 B2 1213 1058 9.84      

Unscaled Zero Point Vibrational Energy (zpe) 1783.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1554.8 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/STO-3G
ABC
1.16840 1.14770 0.57898

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.926
N2 0.000 0.718 -0.397
N3 0.000 -0.718 -0.397

Atom - Atom Distances (Å)
  C1 N2 N3
C11.50451.5045
N21.50451.4355
N31.50451.4355

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 61.507 C1 N3 N2 61.507
N2 C1 N3 56.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability