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

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-709.409454
Energy at 298.15K-709.411354
HF Energy-708.468549
Nuclear repulsion energy195.720637
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 CCD/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' 1204 1124 87.17      
2 A' 684 638 193.60      
3 A' 589 550 60.66      
4 A' 436 407 0.85      
5 A" 1356 1266 270.55      
6 A" 387 361 11.10      

Unscaled Zero Point Vibrational Energy (zpe) 2327.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2173.6 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 CCD/cc-pVTZ
ABC
0.32279 0.28145 0.17037

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.331 0.160 0.000
F2 -1.215 0.784 0.000
O3 0.331 -0.611 1.194
O4 0.331 -0.611 -1.194

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.66761.42161.4216
F21.66762.40102.4010
O31.42162.40102.3888
O41.42162.40102.3888

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 101.719 F2 Cl1 O4 101.719
O3 Cl1 O4 114.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability