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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-709.040420
HF Energy-708.279569
Nuclear repulsion energy188.738789
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 1006        
2 A' 655 631        
3 A' 514 494        
4 A' 366 353        
5 A" 1203 1158        
6 A" 315 303        

Unscaled Zero Point Vibrational Energy (zpe) 2049.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1971.9 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
0.30009 0.26201 0.15747

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
Cl11.72881.47221.4722
F21.72882.49682.4968
O31.47222.49682.4865
O41.47222.49682.4865

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 102.223 F2 Cl1 O4 102.223
O3 Cl1 O4 115.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability