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

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-213.229262
Energy at 298.15K-213.230573
HF Energy-212.744325
Nuclear repulsion energy66.754246
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=FULL/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 3010 33.21      
2 A' 1887 1778 210.92      
3 A' 1427 1344 1.54      
4 A' 1119 1054 237.64      
5 A' 663 624 20.79      
6 A" 1051 991 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 4670.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4400.8 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=FULL/6-31G*
ABC
3.04308 0.38351 0.34059

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.397 0.000
O2 1.162 0.129 0.000
F3 -0.983 -0.534 0.000
H4 -0.454 1.392 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19271.35341.0936
O21.19272.24462.0515
F31.35342.24461.9966
H41.09362.05151.9966

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 123.543 O2 C1 H4 127.558
F3 C1 H4 108.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability