return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-212.976849
Energy at 298.15K-212.976594
HF Energy-212.785866
Nuclear repulsion energy60.262146
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/6-31G(2df,p)
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' 1904 1904 192.59      
2 A' 1097 1097 156.08      
3 A' 639 639 7.88      

Unscaled Zero Point Vibrational Energy (zpe) 1819.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1819.8 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/6-31G(2df,p)
ABC
6.40749 0.38319 0.36157

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.019 -0.423 0.000
C2 0.000 0.417 0.000
O3 1.146 0.163 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.32042.2431
C21.32041.1741
O32.24311.1741

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 128.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability