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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-212.572273
Energy at 298.15K-212.572016
HF Energy-212.118332
Nuclear repulsion energy59.982912
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 MP3/6-31+G**
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' 2044 1902 369.10      
2 A' 1076 1001 207.11      
3 A' 639 595 11.53      

Unscaled Zero Point Vibrational Energy (zpe) 1879.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1748.9 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 MP3/6-31+G**
ABC
6.31521 0.37937 0.35787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.018 -0.447 0.000
C2 0.000 0.423 0.000
O3 1.145 0.185 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.33832.2533
C21.33831.1693
O32.25331.1693

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 127.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability