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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-212.567158
Energy at 298.15K-212.566909
HF Energy-212.110694
Nuclear repulsion energy60.119120
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 MP3=FULL/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' 2057 1930 301.43      
2 A' 1122 1052 176.96      
3 A' 651 611 10.69      

Unscaled Zero Point Vibrational Energy (zpe) 1914.6 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1796.5 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 MP3=FULL/6-31G*
ABC
6.36182 0.38113 0.35959

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.018 -0.438 0.000
C2 0.000 0.420 0.000
O3 1.145 0.178 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.33132.2484
C21.33131.1700
O32.24841.1700

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 127.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability