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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-145.986484
Energy at 298.15K-145.986195
HF Energy-145.707669
Nuclear repulsion energy49.752380
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/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 1295 1205 7.29      
2 A1 844 785 21.59      
3 B2 798 743 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 1468.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1366.6 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/3-21G*
ABC
1.34174 1.18741 0.62993

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.910
N2 0.000 0.670 -0.390
N3 0.000 -0.670 -0.390

Atom - Atom Distances (Å)
  C1 N2 N3
C11.46241.4624
N21.46241.3396
N31.46241.3396

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 62.742 C1 N3 N2 62.742
N2 C1 N3 54.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability