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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-213.288243
Energy at 298.15K-213.289593
Nuclear repulsion energy67.941877
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 CISD/6-311G*
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' 3221 2980 36.13      
2 A' 1993 1844 305.01      
3 A' 1456 1347 3.68      
4 A' 1165 1078 271.92      
5 A' 707 655 25.26      
6 A" 1094 1012 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 4817.8 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 4457.9 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 CISD/6-311G*
ABC
3.12417 0.39834 0.35330

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.392 0.000
O2 1.139 0.121 0.000
F3 -0.964 -0.523 0.000
H4 -0.442 1.388 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.17091.32821.0897
O21.17092.19902.0260
F31.32822.19901.9802
H41.08972.02601.9802

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 123.137 O2 C1 H4 127.298
F3 C1 H4 109.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability