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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-145.990696
Energy at 298.15K-145.990387
HF Energy-145.706993
Nuclear repulsion energy49.596952
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 CISD/3-21G
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 1274 1199 7.76      
2 A1 832 783 21.49      
3 B2 750 706 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 1428.0 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1344.2 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 CISD/3-21G
ABC
1.33089 1.18235 0.62612

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.912
N2 0.000 0.673 -0.391
N3 0.000 -0.673 -0.391

Atom - Atom Distances (Å)
  C1 N2 N3
C11.46611.4661
N21.46611.3450
N31.46611.3450

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 62.697 C1 N3 N2 62.697
N2 C1 N3 54.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability