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

using model chemistry: QCISD(T)=FULL/aug-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(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-709.589135
Energy at 298.15K-709.590853
HF Energy-708.468471
Nuclear repulsion energy191.813140
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(T)=FULL/aug-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' 1066 1066        
2 A' 624 624        
3 A' 532 532        
4 A' 390 390        
5 A" 1221 1221        
6 A" 343 343        

Unscaled Zero Point Vibrational Energy (zpe) 2087.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2087.4 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(T)=FULL/aug-cc-pVTZ
ABC
0.31194 0.26813 0.16326

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.341 0.161 0.000
F2 -1.250 0.801 0.000
O3 0.341 -0.621 1.215
O4 0.341 -0.621 -1.215

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.71441.44491.4449
F21.71442.45532.4553
O31.44492.45532.4297
O41.44492.45532.4297

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 101.666 F2 Cl1 O4 101.666
O3 Cl1 O4 114.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability