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

using model chemistry: ROMP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G*
 hartrees
Energy at 0K-212.566841
Energy at 298.15K-212.566567
HF Energy-212.103013
Nuclear repulsion energy59.411437
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 ROMP2/6-31G*
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' 1916 1916        
2 A' 1063 1063        
3 A' 621 621        

Unscaled Zero Point Vibrational Energy (zpe) 1800.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1800.1 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 ROMP2/6-31G*
ABC
6.21588 0.37226 0.35123

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.030 -0.442 0.000
C2 0.000 0.425 0.000
O3 1.159 0.178 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.34612.2752
C21.34611.1848
O32.27521.1848

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 127.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability