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

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-212.574527
Energy at 298.15K-212.574266
HF Energy-212.109139
Nuclear repulsion energy59.652321
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 MP2=FULL/6-31G**
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' 2006 1874 350.83      
2 A' 1098 1026 167.01      
3 A' 629 588 8.27      

Unscaled Zero Point Vibrational Energy (zpe) 1866.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1743.9 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 MP2=FULL/6-31G**
ABC
6.29501 0.37504 0.35395

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.027 -0.438 0.000
C2 0.000 0.422 0.000
O3 1.155 0.177 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.33952.2668
C21.33951.1808
O32.26681.1808

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 128.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability