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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-213.003679
Energy at 298.15K-213.004936
Nuclear repulsion energy64.650291
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 MP2=FULL/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' 3213 3053 23.87      
2 A' 1715 1630 166.08      
3 A' 1409 1338 1.21      
4 A' 996 946 218.87      
5 A' 611 581 21.38      
6 A" 1004 954 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 4474.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4250.8 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 MP2=FULL/6-31G
ABC
2.85963 0.35829 0.31839

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 1.191 0.159 0.000
F3 -1.005 -0.580 0.000
H4 -0.483 1.401 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.21991.42071.0899
O21.21992.31672.0844
F31.42072.31672.0488
H41.08992.08442.0488

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 122.457 O2 C1 H4 128.876
F3 C1 H4 108.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability