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All results from a given calculation for FCO (Carbonyl fluoride)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-212.672990
Energy at 298.15K-212.672746
HF Energy-212.168623
Nuclear repulsion energy60.467680
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 CCD/6-311G*
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' 2037 1946 307.32      
2 A' 1095 1046 193.66      
3 A' 661 631 11.50      

Unscaled Zero Point Vibrational Energy (zpe) 1896.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1811.4 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 CCD/6-311G*
ABC
6.46797 0.38521 0.36356

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.011 -0.438 0.000
C2 0.000 0.417 0.000
O3 1.138 0.180 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.32432.2364
C21.32431.1623
O32.23641.1623

picture of Carbonyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 C2 O3 128.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability