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

using model chemistry: CCSD=FULL/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-212.841323
Energy at 298.15K-212.841084
HF Energy-212.194905
Nuclear repulsion energy60.587790
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-pVTZ
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' 1973 1871 243.50      
2 A' 1112 1054 191.28      
3 A' 660 626 11.36      

Unscaled Zero Point Vibrational Energy (zpe) 1872.2 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1775.1 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 CCSD=FULL/cc-pVTZ
ABC
6.50678 0.38688 0.36517

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.012 -0.428 0.000
C2 0.000 0.415 0.000
O3 1.138 0.171 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.31682.2321
C21.31681.1642
O32.23211.1642

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 128.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability