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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-213.340709
Energy at 298.15K-213.342032
Nuclear repulsion energy67.338088
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/6-311G*
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' 3132 2998 36.51      
2 A' 1913 1831 259.22      
3 A' 1411 1351 2.57      
4 A' 1116 1068 252.71      
5 A' 681 652 22.56      
6 A" 1045 1000 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 4648.3 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 4450.3 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/6-311G*
ABC
3.07064 0.39117 0.34697

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.396 0.000
O2 1.149 0.124 0.000
F3 -0.972 -0.529 0.000
H4 -0.449 1.396 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.18081.34161.0964
O21.18082.21902.0425
F31.34162.21901.9951
H41.09642.04251.9951

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 123.090 O2 C1 H4 127.479
F3 C1 H4 109.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability