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All results from a given calculation for FClO (chlorosyl fluoride)

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-634.453157
Energy at 298.15K-634.453793
HF Energy-633.676017
Nuclear repulsion energy110.452549
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/cc-pVQZ
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' 1227 1164 64.08      
2 A' 577 547 137.24      
3 A' 313 297 9.78      

Unscaled Zero Point Vibrational Energy (zpe) 1058.9 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1004.3 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/cc-pVQZ
ABC
1.23710 0.27254 0.22333

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.205 -0.755 0.000
Cl2 0.000 0.460 0.000
O3 1.356 -0.128 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.71142.6372
Cl21.71141.4779
O32.63721.4779

picture of chlorosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 Cl2 O3 111.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability