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All results from a given calculation for ClFO3 (Perchloryl fluoride)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-783.975651
Energy at 298.15K-783.978470
HF Energy-783.031400
Nuclear repulsion energy 
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(T)/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 A1 989 951        
2 A1 724 697        
3 A1 495 476        
4 E 1230 1183        
4 E 1230 1183        
5 E 531 511        
5 E 531 511        
6 E 352 339        
6 E 352 338        

Unscaled Zero Point Vibrational Energy (zpe) 3216.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3094.6 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(T)/6-31G*
ABC
0.17408 0.16340 0.16340

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.518
Cl2 0.000 0.000 0.153
O3 0.000 1.421 0.461
O4 -1.230 -0.710 0.461
O5 1.230 -0.710 0.461

Atom - Atom Distances (Å)
  F1 Cl2 O3 O4 O5
F11.67102.43562.43562.4356
Cl21.67101.45351.45351.4535
O32.43561.45352.46062.4606
O42.43561.45352.46062.4606
O52.43561.45352.46062.4606

picture of Perchloryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 Cl2 O3 102.211 F1 Cl2 O4 102.211
F1 Cl2 O5 102.211 O3 Cl2 O4 115.651
O3 Cl2 O5 115.651 O4 Cl2 O5 115.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability