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

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-709.038782
Energy at 298.15K-709.040428
HF Energy-708.279495
Nuclear repulsion energy188.712429
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)/6-31G**
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' 1045 991        
2 A' 655 621        
3 A' 514 487        
4 A' 366 348        
5 A" 1203 1141        
6 A" 315 299        

Unscaled Zero Point Vibrational Energy (zpe) 2048.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1943.2 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)/6-31G**
ABC
0.30007 0.26186 0.15744

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.340 0.154 0.000
F2 -1.248 0.837 0.000
O3 0.340 -0.635 1.243
O4 0.340 -0.635 -1.243

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.72931.47241.4724
F21.72932.49722.4972
O31.47242.49722.4864
O41.47242.49722.4864

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 102.215 F2 Cl1 O4 102.215
O3 Cl1 O4 115.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability