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

using model chemistry: CCSD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/cc-pVQZ
 hartrees
Energy at 0K-212.864938
Energy at 298.15K-212.864694
HF Energy-212.212057
Nuclear repulsion energy60.595355
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 CCSD/cc-pVQZ
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' 1965 1867 251.43      
2 A' 1097 1043 197.15      
3 A' 656 623 11.44      

Unscaled Zero Point Vibrational Energy (zpe) 1858.7 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 1766.7 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 CCSD/cc-pVQZ
ABC
6.46859 0.38727 0.36540

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.011 -0.430 0.000
C2 0.000 0.416 0.000
O3 1.137 0.172 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.31842.2308
C21.31841.1630
O32.23081.1630

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 127.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability