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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-709.480419
Energy at 298.15K-709.482337
HF Energy-708.469587
Nuclear repulsion energy196.474743
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 MP3=FULL/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' 1214 1132 94.46      
2 A' 690 644 190.92      
3 A' 598 557 59.23      
4 A' 442 412 0.78      
5 A" 1367 1275 284.86      
6 A" 391 365 11.51      

Unscaled Zero Point Vibrational Energy (zpe) 2350.9 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 2192.4 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 MP3=FULL/cc-pVTZ
ABC
0.32545 0.28343 0.17175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.330 0.160 0.000
F2 -1.211 0.780 0.000
O3 0.330 -0.609 1.189
O4 0.330 -0.609 -1.189

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.66171.41601.4160
F21.66172.39172.3917
O31.41602.39172.3783
O41.41602.39172.3783

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 101.694 F2 Cl1 O4 101.694
O3 Cl1 O4 114.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability