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All results from a given calculation for ClO2F (Chloryl fluoride)

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-709.080165
Energy at 298.15K-709.081708
HF Energy-708.293261
Nuclear repulsion energy185.612591
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)/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1001 979        
2 A' 588 576        
3 A' 488 477        
4 A' 346 339        
5 A" 1152 1127        
6 A" 297 290        

Unscaled Zero Point Vibrational Energy (zpe) 1935.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1894.5 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)/cc-pVDZ
ABC
0.29568 0.24766 0.15132

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.349 0.149 0.000
F2 -1.281 0.873 0.000
O3 0.349 -0.649 1.252
O4 0.349 -0.649 -1.252

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.78381.48521.4852
F21.78382.55812.5581
O31.48522.55812.5047
O41.48522.55812.5047

picture of Chloryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 O3 102.605 F2 Cl1 O4 102.605
O3 Cl1 O4 114.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability