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

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-709.434007
Energy at 298.15K-709.435881
HF Energy-708.475279
Nuclear repulsion energy196.420068
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/6-311+G(3df,2p)
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' 1177 1110 81.31      
2 A' 666 628 170.46      
3 A' 581 548 71.54      
4 A' 433 409 1.43      
5 A" 1338 1262 253.11      
6 A" 383 362 9.04      

Unscaled Zero Point Vibrational Energy (zpe) 2289.4 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2159.1 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/6-311+G(3df,2p)
ABC
0.32535 0.28300 0.17127

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.332 0.157 0.000
F2 -1.216 0.779 0.000
O3 0.332 -0.605 1.190
O4 0.332 -0.605 -1.190

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.66861.41341.4134
F21.66862.39382.3938
O31.41342.39382.3809
O41.41342.39382.3809

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 101.601 F2 Cl1 O4 101.601
O3 Cl1 O4 114.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability