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

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-709.427383
Energy at 298.15K-709.429226
HF Energy-708.466017
Nuclear repulsion energy194.292619
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 QCISD/cc-pVTZ
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' 1117 1067 71.54      
2 A' 679 649 189.94      
3 A' 566 541 45.21      
4 A' 421 403 0.75      
5 A" 1275 1219 212.84      
6 A" 374 357 9.39      

Unscaled Zero Point Vibrational Energy (zpe) 2215.9 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2117.3 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 QCISD/cc-pVTZ
ABC
0.31738 0.27820 0.16806

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.332 0.162 0.000
F2 -1.219 0.791 0.000
O3 0.332 -0.617 1.205
O4 0.332 -0.617 -1.205

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.67411.43451.4345
F21.67412.41672.4167
O31.43452.41672.4091
O41.43452.41672.4091

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 101.772 F2 Cl1 O4 101.772
O3 Cl1 O4 114.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability