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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-212.942966
Energy at 298.15K-212.942684
HF Energy-212.782165
Nuclear repulsion energy59.602885
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 B2PLYP=FULL/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' 1896 1803 241.64      
2 A' 1024 974 209.58      
3 A' 612 582 10.99      

Unscaled Zero Point Vibrational Energy (zpe) 1766.0 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1679.5 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 B2PLYP=FULL/6-31+G**
ABC
6.14335 0.37559 0.35395

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.025 -0.444 0.000
C2 0.000 0.428 0.000
O3 1.153 0.179 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.34522.2648
C21.34521.1794
O32.26481.1794

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 127.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability