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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-146.014995
Energy at 298.15K-146.014675
HF Energy-145.704452
Nuclear repulsion energy49.105021
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 CCD/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 1226 1173 4.77      
2 A1 772 738 18.62      
3 B2 794 759 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 1395.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1335.0 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 CCD/3-21G*
ABC
1.31645 1.14787 0.61320

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.926
N2 0.000 0.676 -0.397
N3 0.000 -0.676 -0.397

Atom - Atom Distances (Å)
  C1 N2 N3
C11.48511.4851
N21.48511.3524
N31.48511.3524

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 62.914 C1 N3 N2 62.914
N2 C1 N3 54.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability