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

using model chemistry: ROHF/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 ROHF/6-31G**
 hartrees
Energy at 0K-212.107437
Energy at 298.15K-212.107233
HF Energy-212.107437
Nuclear repulsion energy61.279139
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 ROHF/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' 2167 1852 397.86      
2 A' 1239 1059 227.46      
3 A' 715 611 23.12      

Unscaled Zero Point Vibrational Energy (zpe) 2059.9 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 1760.4 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 ROHF/6-31G**
ABC
6.74399 0.39499 0.37313

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.001 -0.423 0.000
C2 0.000 0.407 0.000
O3 1.127 0.170 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.30072.2091
C21.30071.1513
O32.20911.1513

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 128.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability