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

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-212.845873
Energy at 298.15K-212.845605
HF Energy-212.195930
Nuclear repulsion energy59.955392
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(T)/aug-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' 1877 1814        
2 A' 1043 1008        
3 A' 625 605        

Unscaled Zero Point Vibrational Energy (zpe) 1772.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1713.6 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(T)/aug-cc-pVTZ
ABC
6.28142 0.37956 0.35793

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.021 -0.436 0.000
C2 0.000 0.422 0.000
O3 1.148 0.173 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.33352.2532
C21.33351.1751
O32.25321.1751

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 127.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability