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

using model chemistry: ROMP2/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 ROMP2/cc-pVDZ
 hartrees
Energy at 0K-212.602435
Energy at 298.15K-212.602167
HF Energy-212.118465
Nuclear repulsion energy59.552660
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/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' 1913 1913        
2 A' 1044 1044        
3 A' 626 626        

Unscaled Zero Point Vibrational Energy (zpe) 1791.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1791.2 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/cc-pVDZ
ABC
6.25306 0.37392 0.35282

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.027 -0.442 0.000
C2 0.000 0.424 0.000
O3 1.156 0.180 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.34372.2700
C21.34371.1812
O32.27001.1812

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 127.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability