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

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-633.776737
Energy at 298.15K-633.776989
HF Energy-633.409804
Nuclear repulsion energy94.470695
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 QCISD/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 A' 810 780 60.01      
2 A' 415 399 32.78      
3 A' 183 176 6.79      

Unscaled Zero Point Vibrational Energy (zpe) 703.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 678.0 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 QCISD/6-31G
ABC
0.87098 0.20372 0.16510

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.416 -0.806 0.000
Cl2 0.000 0.540 0.000
O3 1.593 -0.240 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.95363.0619
Cl21.95361.7733
O33.06191.7733

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 110.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability