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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-213.219531
Energy at 298.15K-213.220840
HF Energy-212.744098
Nuclear repulsion energy66.693009
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 MP2/6-31G*
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' 3195 3013 32.87      
2 A' 1884 1776 210.19      
3 A' 1426 1345 1.60      
4 A' 1116 1052 237.90      
5 A' 661 623 20.73      
6 A" 1049 989 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 4664.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4399.0 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 MP2/6-31G*
ABC
3.03526 0.38286 0.33997

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.397 0.000
O2 1.163 0.129 0.000
F3 -0.983 -0.534 0.000
H4 -0.455 1.393 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19361.35471.0939
O21.19362.24652.0526
F31.35472.24651.9981
H41.09392.05261.9981

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 123.538 O2 C1 H4 127.553
F3 C1 H4 108.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability