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

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-45.217741
Energy at 298.15K-45.217360
HF Energy-44.897590
Nuclear repulsion energy30.195813
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-121G
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' 2617 2554 4121.16      
2 A' 819 799 206.66      
3 A' 521 509 28.10      

Unscaled Zero Point Vibrational Energy (zpe) 1978.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1931.1 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-121G
ABC
6.00707 0.33665 0.31878

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.045 -0.570 0.000
C2 0.000 0.448 0.000
O3 1.175 0.305 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.45882.3866
C21.45881.1841
O32.38661.1841

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 128.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability