return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for FCO (Carbonyl fluoride)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G3
 hartrees
Energy at 0K-213.005488
Energy at 298.15K-213.001540
HF Energy-212.112059
Nuclear repulsion energy61.180215
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 HF/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' 2141 2018 355.41      
2 A' 1211 1141 227.31      
3 A' 708 667 21.06      

Unscaled Zero Point Vibrational Energy (zpe) 2030.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1912.6 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=FULL/6-31G*
ABC
6.29501 0.37504 0.35395

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.027 -0.438 0.000
C2 0.000 0.422 0.000
O3 1.155 0.177 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.33952.2668
C21.33951.1808
O32.26681.1808

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 128.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability