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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-213.245395
Energy at 298.15K-213.246691
Nuclear repulsion energy66.465137
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 MP4/6-31G*
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' 3139 2998        
2 A' 1848 1764        
3 A' 1402 1338        
4 A' 1097 1047        
5 A' 649 620        
6 A" 1024 978        

Unscaled Zero Point Vibrational Energy (zpe) 4579.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 4372.5 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 MP4/6-31G*
ABC
3.01329 0.38029 0.33768

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.401 0.000
O2 1.166 0.124 0.000
F3 -0.986 -0.534 0.000
H4 -0.452 1.402 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19851.35911.0980
O21.19852.25062.0618
F31.35912.25062.0081
H41.09802.06182.0081

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 123.157 O2 C1 H4 127.684
F3 C1 H4 109.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability