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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-630.869031
Energy at 298.15K-630.869676
HF Energy-630.506641
Nuclear repulsion energy108.514456
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 CID/3-21G*
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' 982 913 49.00      
2 A' 655 610 63.00      
3 A' 316 294 14.56      

Unscaled Zero Point Vibrational Energy (zpe) 976.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 908.5 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 CID/3-21G*
ABC
1.26051 0.25949 0.21519

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.249 -0.714 0.000
Cl2 0.000 0.451 0.000
O3 1.405 -0.154 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.70762.7120
Cl21.70761.5296
O32.71201.5296

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 113.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability