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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-45.428446
Energy at 298.15K-45.428168
HF Energy-44.992027
Nuclear repulsion energy31.367830
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 MP2/CEP-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' 2029 1927 553.75      
2 A' 1057 1004 188.51      
3 A' 613 582 8.44      

Unscaled Zero Point Vibrational Energy (zpe) 1849.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1756.1 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/CEP-31G*
ABC
6.15349 0.36948 0.34855

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.036 -0.438 0.000
C2 0.000 0.426 0.000
O3 1.165 0.173 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.34882.2840
C21.34881.1923
O32.28401.1923

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 127.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability