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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-709.274771
Energy at 298.15K-709.276487
HF Energy-708.394856
Nuclear repulsion energy189.846159
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/TZVP
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' 1055 1000 84.74      
2 A' 633 600 190.04      
3 A' 533 505 51.69      
4 A' 388 368 1.58      
5 A" 1197 1134 234.71      
6 A" 344 326 13.02      

Unscaled Zero Point Vibrational Energy (zpe) 2075.4 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 1966.5 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/TZVP
ABC
0.30641 0.26205 0.16011

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.343 0.164 0.000
F2 -1.256 0.817 0.000
O3 0.343 -0.634 1.225
O4 0.343 -0.634 -1.225

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.72751.46191.4619
F21.72752.48282.4828
O31.46192.48282.4496
O41.46192.48282.4496

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 101.915 F2 Cl1 O4 101.915
O3 Cl1 O4 113.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability