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

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-213.356138
Energy at 298.15K-213.357483
Nuclear repulsion energy67.841689
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 CCD/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' 3158 2991 26.12      
2 A' 1958 1855 242.70      
3 A' 1440 1364 2.58      
4 A' 1180 1117 218.46      
5 A' 696 660 21.30      
6 A" 1084 1027 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 4757.7 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4506.5 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 CCD/6-31G(2df,p)
ABC
3.11711 0.39738 0.35245

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.390 0.000
O2 1.144 0.110 0.000
F3 -0.969 -0.513 0.000
H4 -0.433 1.395 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.17751.32421.0938
O21.17752.20222.0335
F31.32422.20221.9814
H41.09382.03351.9814

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 123.257 O2 C1 H4 127.054
F3 C1 H4 109.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability