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

using model chemistry: CCSD=FULL/cc-pCVDZ

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=FULL/cc-pCVDZ
 hartrees
Energy at 0K-709.395691
Energy at 298.15K-709.397419
HF Energy-708.309082
Nuclear repulsion energy189.397102
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=FULL/cc-pCVDZ
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' 1067 1067 79.90      
2 A' 648 648 157.76      
3 A' 531 531 42.70      
4 A' 385 385 1.65      
5 A" 1222 1222 201.17      
6 A" 335 335 11.88      

Unscaled Zero Point Vibrational Energy (zpe) 2094.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2094.2 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=FULL/cc-pCVDZ
ABC
0.30512 0.26079 0.15838

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.341 0.153 0.000
F2 -1.249 0.842 0.000
O3 0.341 -0.636 1.232
O4 0.341 -0.636 -1.232

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.73291.46281.4628
F21.73292.49602.4960
O31.46282.49602.4632
O41.46282.49602.4632

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 102.385 F2 Cl1 O4 102.385
O3 Cl1 O4 114.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability