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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-147.044818
Energy at 298.15K-147.044678
HF Energy-146.646256
Nuclear repulsion energy52.782122
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 CID/6-311G*
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 1734 1611 15.69      
2 A1 1222 1135 22.17      
3 B2 1103 1025 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 2029.3 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1885.4 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 CID/6-311G*
ABC
1.50055 1.34557 0.70942

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.855
N2 0.000 0.633 -0.366
N3 0.000 -0.633 -0.366

Atom - Atom Distances (Å)
  C1 N2 N3
C11.37571.3757
N21.37571.2667
N31.37571.2667

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 62.588 C1 N3 N2 62.588
N2 C1 N3 54.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability