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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-213.236989
Energy at 298.15K-213.238305
Nuclear repulsion energy66.798095
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' 3212 3002 34.18      
2 A' 1886 1763 210.62      
3 A' 1431 1337 1.80      
4 A' 1123 1049 234.99      
5 A' 663 620 20.83      
6 A" 1056 987 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 4685.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4378.6 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
3.05400 0.38377 0.34093

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 0.399 0.000
O2 1.161 0.122 0.000
F3 -0.983 -0.529 0.000
H4 -0.446 1.393 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19381.35121.0895
O21.19382.24052.0488
F31.35122.24051.9951
H41.08952.04881.9951

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 123.254 O2 C1 H4 127.552
F3 C1 H4 109.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability