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

using model chemistry: QCISD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/STO-3G
 hartrees
Energy at 0K-209.997036
Energy at 298.15K-209.998206
Nuclear repulsion energy64.401100
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 QCISD/STO-3G
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' 3224 3224 16.84      
2 A' 1807 1807 38.44      
3 A' 1443 1443 8.50      
4 A' 1165 1165 37.35      
5 A' 605 605 16.28      
6 A" 890 890 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 4566.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4566.5 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 QCISD/STO-3G
ABC
2.75188 0.36063 0.31885

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.208 0.073 0.000
F3 -1.031 -0.508 0.000
H4 -0.381 1.483 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.25571.38541.1314
O21.25572.31282.1241
F31.38542.31282.0939
H41.13142.12412.0939

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 122.169 O2 C1 H4 125.625
F3 C1 H4 112.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability