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

using model chemistry: CCSD=FULL/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=FULL/cc-pVQZ
 hartrees
Energy at 0K-212.955002
Energy at 298.15K-212.954761
HF Energy-212.212409
Nuclear repulsion energy60.738981
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=FULL/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' 1977 1977 254.45      
2 A' 1105 1105 197.33      
3 A' 660 660 11.56      

Unscaled Zero Point Vibrational Energy (zpe) 1871.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1871.3 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=FULL/cc-pVQZ
ABC
6.51183 0.38902 0.36709

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.009 -0.429 0.000
C2 0.000 0.415 0.000
O3 1.135 0.171 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.31472.2258
C21.31471.1606
O32.22581.1606

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 128.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability