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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-212.574354
Energy at 298.15K-212.574089
HF Energy-212.108689
Nuclear repulsion energy59.565652
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 QCISD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1914 1802 188.85      
2 A' 1081 1017 179.17      
3 A' 627 590 11.67      

Unscaled Zero Point Vibrational Energy (zpe) 1810.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1704.8 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 QCISD/6-31G**
ABC
6.14168 0.37521 0.35361

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.027 -0.439 0.000
C2 0.000 0.427 0.000
O3 1.155 0.173 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.34312.2662
C21.34311.1826
O32.26621.1826

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 127.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability