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

using model chemistry: CCSD/aug-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/aug-cc-pVQZ
 hartrees
Energy at 0K-212.870717
Energy at 298.15K-212.870471
HF Energy-212.212778
Nuclear repulsion energy60.573754
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/aug-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' 1962 1871 260.69      
2 A' 1090 1039 200.97      
3 A' 653 623 11.39      

Unscaled Zero Point Vibrational Energy (zpe) 1852.6 cm-1
Scaled (by 0.9534) Zero Point Vibrational Energy (zpe) 1766.2 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/aug-cc-pVQZ
ABC
6.45801 0.38702 0.36514

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.011 -0.432 0.000
C2 0.000 0.417 0.000
O3 1.137 0.173 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.31942.2314
C21.31941.1629
O32.23141.1629

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 127.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability