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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-211.710582
Energy at 298.15K-211.710296
HF Energy-211.593794
Nuclear repulsion energy58.423033
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/3-21G
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' 1787 1701 124.49      
2 A' 1021 972 112.98      
3 A' 605 576 10.48      

Unscaled Zero Point Vibrational Energy (zpe) 1706.1 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1624.2 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 B2PLYP=FULL/3-21G
ABC
6.04360 0.35927 0.33911

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.044 -0.464 0.000
C2 0.000 0.433 0.000
O3 1.175 0.197 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.37602.3152
C21.37601.1981
O32.31521.1981

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 128.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability