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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-213.665771
Energy at 298.15K-213.661801
Nuclear repulsion energy68.518589
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 HF/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' 3357 3163 40.01      
2 A' 2102 1981 367.39      
3 A' 1539 1450 7.08      
4 A' 1249 1177 278.70      
5 A' 738 696 29.94      
6 A" 1177 1109 5.31      

Unscaled Zero Point Vibrational Energy (zpe) 5080.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4787.2 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
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability