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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-709.250528
Energy at 298.15K-709.252403
HF Energy-708.353510
Nuclear repulsion energy195.641268
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 CCSD/6-31G(2df,p)
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' 1158 1095 73.04      
2 A' 701 663 163.98      
3 A' 580 548 40.31      
4 A' 430 406 0.52      
5 A" 1322 1250 210.34      
6 A" 381 360 8.42      

Unscaled Zero Point Vibrational Energy (zpe) 2284.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2160.4 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 CCSD/6-31G(2df,p)
ABC
0.32114 0.28277 0.17032

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.330 0.160 0.000
F2 -1.209 0.786 0.000
O3 0.330 -0.612 1.198
O4 0.330 -0.612 -1.198

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.66121.42501.4250
F21.66122.39912.3991
O31.42502.39912.3964
O41.42502.39912.3964

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 101.766 F2 Cl1 O4 101.766
O3 Cl1 O4 114.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability