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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-212.684980
Energy at 298.15K-212.684723
HF Energy-212.167401
Nuclear repulsion energy60.116596
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/6-311G*
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' 1926 1844 211.94      
2 A' 1069 1023 195.05      
3 A' 644 617 12.42      

Unscaled Zero Point Vibrational Energy (zpe) 1819.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1741.7 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 QCISD/6-311G*
ABC
6.28986 0.38183 0.35998

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.017 -0.436 0.000
C2 0.000 0.422 0.000
O3 1.145 0.174 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.33102.2464
C21.33101.1713
O32.24641.1713

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 127.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability