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

using model chemistry: QCISD/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-709.055359
Energy at 298.15K-709.057003
HF Energy-708.298159
Nuclear repulsion energy187.684327
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-pVDZ
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' 1003 962 68.79      
2 A' 639 613 144.32      
3 A' 508 488 37.31      
4 A' 370 355 2.07      
5 A" 1156 1109 162.10      
6 A" 322 308 10.32      

Unscaled Zero Point Vibrational Energy (zpe) 1998.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1917.8 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-pVDZ
ABC
0.29947 0.25634 0.15561

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.343 0.155 0.000
F2 -1.258 0.851 0.000
O3 0.343 -0.643 1.243
O4 0.343 -0.643 -1.243

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.74571.47741.4774
F21.74572.51822.5182
O31.47742.51822.4862
O41.47742.51822.4862

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 102.439 F2 Cl1 O4 102.439
O3 Cl1 O4 114.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability