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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-212.522853
Energy at 298.15K-212.522613
HF Energy-212.111115
Nuclear repulsion energy60.295858
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/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' 2069 1911 310.83      
2 A' 1142 1055 188.78      
3 A' 662 612 12.78      

Unscaled Zero Point Vibrational Energy (zpe) 1936.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1788.9 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/6-31G*
ABC
6.43518 0.38308 0.36156

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.015 -0.436 0.000
C2 0.000 0.418 0.000
O3 1.142 0.177 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.32632.2428
C21.32631.1672
O32.24281.1672

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 128.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability