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

using model chemistry: CCSD(T)/aug-cc-pV(T+d)Z

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)/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-709.526986
Energy at 298.15K-709.528919
HF Energy-708.491915
Nuclear repulsion energy193.725834
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)/aug-cc-pV(T+d)Z
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' 1116 1116        
2 A' 633 633        
3 A' 546 546        
4 A' 406 406        
5 A" 1281 1281        
6 A" 359 359        

Unscaled Zero Point Vibrational Energy (zpe) 2170.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2170.4 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)/aug-cc-pV(T+d)Z
ABC
0.31751 0.27411 0.16635

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.338 0.157 0.000
F2 -1.238 0.791 0.000
O3 0.338 -0.612 1.205
O4 0.338 -0.612 -1.205

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.69881.42991.4299
F21.69882.43032.4303
O31.42992.43032.4104
O41.42992.43032.4104

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 101.587 F2 Cl1 O4 101.587
O3 Cl1 O4 114.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability