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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-212.793241
Energy at 298.15K-212.793009
HF Energy-212.195315
Nuclear repulsion energy60.749733
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 MP3/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' 2036 1923 309.87      
2 A' 1131 1068 187.42      
3 A' 669 632 10.63      

Unscaled Zero Point Vibrational Energy (zpe) 1917.5 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1811.5 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 MP3/cc-pVTZ
ABC
6.55515 0.38877 0.36700

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.009 -0.429 0.000
C2 0.000 0.413 0.000
O3 1.135 0.173 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.31432.2265
C21.31431.1601
O32.22651.1601

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 128.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability