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

using model chemistry: ROHF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROHF/aug-cc-pVDZ
 hartrees
Energy at 0K-212.136880
Energy at 298.15K-212.136670
HF Energy-212.136880
Nuclear repulsion energy61.234864
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 ROHF/aug-cc-pVDZ
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' 2123 2123 427.01      
2 A' 1182 1182 236.43      
3 A' 705 705 20.70      

Unscaled Zero Point Vibrational Energy (zpe) 2005.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2005.0 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 ROHF/aug-cc-pVDZ
ABC
6.76733 0.39395 0.37227

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.001 -0.430 0.000
C2 0.000 0.407 0.000
O3 1.126 0.178 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.30462.2117
C21.30461.1491
O32.21171.1491

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 128.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability