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

using model chemistry: TPSSh/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 TPSSh/3-21G
 hartrees
Energy at 0K-146.569790
Energy at 298.15K-146.569478
HF Energy-146.569790
Nuclear repulsion energy48.980596
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 TPSSh/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 1219 1181 5.01      
2 A1 847 821 19.10      
3 B2 741 717 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1403.3 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 1359.6 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 TPSSh/3-21G
ABC
1.29117 1.15971 0.61096

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.921
N2 0.000 0.683 -0.395
N3 0.000 -0.683 -0.395

Atom - Atom Distances (Å)
  C1 N2 N3
C11.48211.4821
N21.48211.3656
N31.48211.3656

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 62.568 C1 N3 N2 62.568
N2 C1 N3 54.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability