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All results from a given calculation for HFCO (formyl fluoride)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-213.226295
Energy at 298.15K-213.227615
HF Energy-212.745147
Nuclear repulsion energy66.980402
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 CCSD/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' 3170 2993 32.73      
2 A' 1931 1823 235.27      
3 A' 1430 1351 3.72      
4 A' 1143 1079 232.77      
5 A' 674 636 22.04      
6 A" 1053 994 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 4699.9 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4438.1 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 CCSD/6-31G*
ABC
3.03991 0.38700 0.34330

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.398 0.000
O2 1.157 0.125 0.000
F3 -0.978 -0.532 0.000
H4 -0.447 1.398 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.18821.35001.0954
O21.18822.23392.0473
F31.35002.23392.0018
H41.09542.04732.0018

picture of formyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 F3 123.182 O2 C1 H4 127.366
F3 C1 H4 109.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability