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

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-709.848016
Energy at 298.15K-709.849629
HF Energy-709.587314
Nuclear repulsion energy188.352508
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 B2PLYP=FULL/6-31G**
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' 1069 1069 56.72      
2 A' 631 631 137.96      
3 A' 509 509 40.81      
4 A' 358 358 1.18      
5 A" 1217 1217 167.73      
6 A" 305 305 7.48      

Unscaled Zero Point Vibrational Energy (zpe) 2044.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2044.1 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 B2PLYP=FULL/6-31G**
ABC
0.30121 0.25846 0.15635

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.342 0.150 0.000
F2 -1.254 0.850 0.000
O3 0.342 -0.638 1.241
O4 0.342 -0.638 -1.241

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.74291.47021.4702
F21.74292.51032.5103
O31.47022.51032.4824
O41.47022.51032.4824

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 102.424 F2 Cl1 O4 102.424
O3 Cl1 O4 115.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability