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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-147.333710
Energy at 298.15K-147.333546
HF Energy-146.672564
Nuclear repulsion energy52.285893
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 CCSD(T)=FULL/aug-cc-pVQZ
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 1569 1503        
2 A1 1125 1077        
3 B2 1015 973        

Unscaled Zero Point Vibrational Energy (zpe) 1854.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 1776.4 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 CCSD(T)=FULL/aug-cc-pVQZ
ABC
1.46503 1.32636 0.69613

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.861
N2 0.000 0.641 -0.369
N3 0.000 -0.641 -0.369

Atom - Atom Distances (Å)
  C1 N2 N3
C11.38701.3870
N21.38701.2820
N31.38701.2820

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 62.475 C1 N3 N2 62.475
N2 C1 N3 55.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability