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

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-213.346107
Energy at 298.15K-213.347441
Nuclear repulsion energy67.464648
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/6-311G**
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' 3148 3148 35.54      
2 A' 1928 1928 260.17      
3 A' 1422 1422 3.35      
4 A' 1128 1128 253.13      
5 A' 686 686 23.23      
6 A" 1063 1063 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 4687.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4687.3 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/6-311G**
ABC
3.07550 0.39292 0.34841

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.396 0.000
O2 1.147 0.123 0.000
F3 -0.970 -0.528 0.000
H4 -0.449 1.395 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.17891.33881.0951
O21.17892.21402.0405
F31.33882.21401.9915
H41.09512.04051.9915

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 123.014 O2 C1 H4 127.576
F3 C1 H4 109.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability