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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-784.515958
Energy at 298.15K-784.519081
HF Energy-783.312683
Nuclear repulsion energy294.693865
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/Def2TZVPP
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 1137 1082 56.07      
2 A1 703 669 228.03      
3 A1 553 527 3.75      
4 E 1410 1342 272.03      
4 E 1410 1342 272.03      
5 E 597 568 30.32      
5 E 597 568 30.32      
6 E 410 390 0.53      
6 E 410 390 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 3612.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3437.7 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/Def2TZVPP
ABC
0.18623 0.17412 0.17412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.495
Cl2 0.000 0.000 0.161
O3 0.000 1.392 0.446
O4 -1.206 -0.696 0.446
O5 1.206 -0.696 0.446

Atom - Atom Distances (Å)
  F1 Cl2 O3 O4 O5
F11.65662.38902.38902.3890
Cl21.65661.42101.42101.4210
O32.38901.42102.41132.4113
O42.38901.42102.41132.4113
O52.38901.42102.41132.4113

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 101.565 F1 Cl2 O4 101.565
F1 Cl2 O5 101.565 O3 Cl2 O4 116.085
O3 Cl2 O5 116.085 O4 Cl2 O5 116.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability