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

using model chemistry: CCSD=FULL/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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-709.292448
Energy at 298.15K-709.294340
HF Energy-708.354415
Nuclear repulsion energy196.212514
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=FULL/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' 1168 1100 73.19      
2 A' 708 667 166.59      
3 A' 584 550 40.62      
4 A' 434 408 0.50      
5 A" 1333 1255 213.02      
6 A" 385 363 8.48      

Unscaled Zero Point Vibrational Energy (zpe) 2306.1 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2171.5 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=FULL/6-31G(2df,p)
ABC
0.32242 0.28507 0.17149

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.328 0.161 0.000
F2 -1.204 0.781 0.000
O3 0.328 -0.610 1.196
O4 0.328 -0.610 -1.196

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.65341.42241.4224
F21.65342.39002.3900
O31.42242.39002.3911
O41.42242.39002.3911

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 101.717 F2 Cl1 O4 101.717
O3 Cl1 O4 114.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability