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

using model chemistry: CCSD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-213.361485
Energy at 298.15K-213.362826
Nuclear repulsion energy 
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(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' 3154 2982 26.23      
2 A' 1937 1831 239.97      
3 A' 1433 1355 2.13      
4 A' 1170 1106 215.35      
5 A' 691 653 20.60      
6 A" 1077 1019 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 4730.8 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 4473.0 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(2df,p)
ABC
3.11049 0.39584 0.35115

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.394 0.000
O2 1.146 0.119 0.000
F3 -0.969 -0.523 0.000
H4 -0.448 1.390 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.17851.33381.0919
O21.17852.21032.0383
F31.33382.21031.9822
H41.09192.03831.9822

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 123.113 O2 C1 H4 127.690
F3 C1 H4 109.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability