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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-86.045187
Energy at 298.15K-86.047913
HF Energy-85.147913
Nuclear repulsion energy110.032361
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 MP2/CEP-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 1065 1011 45.00      
2 A1 628 596 216.59      
3 A1 467 443 3.35      
4 E 1306 1240 263.66      
4 E 1306 1240 263.66      
5 E 513 487 29.66      
5 E 513 487 29.66      
6 E 343 325 1.28      
6 E 343 325 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 3240.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3076.4 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 MP2/CEP-31G*
ABC
0.16981 0.15639 0.15639

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.569
Cl2 0.000 0.000 0.176
O3 0.000 1.438 0.464
O4 -1.246 -0.719 0.464
O5 1.246 -0.719 0.464

Atom - Atom Distances (Å)
  F1 Cl2 O3 O4 O5
F11.74532.49012.49012.4901
Cl21.74531.46681.46681.4668
O32.49011.46682.49132.4913
O42.49011.46682.49132.4913
O52.49011.46682.49132.4913

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 101.298 F1 Cl2 O4 101.298
F1 Cl2 O5 101.298 O3 Cl2 O4 116.259
O3 Cl2 O5 116.259 O4 Cl2 O5 116.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability