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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-213.176718
Energy at 298.15K-213.178063
Nuclear repulsion energy67.545617
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 CID/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' 3250 3002 32.57      
2 A' 2003 1850 275.49      
3 A' 1469 1357 4.69      
4 A' 1186 1096 247.95      
5 A' 697 644 24.53      
6 A" 1097 1013 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 4850.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4480.6 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 CID/6-31G*
ABC
3.08751 0.39377 0.34923

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.395 0.000
O2 1.147 0.117 0.000
F3 -0.971 -0.522 0.000
H4 -0.436 1.393 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.17991.33521.0897
O21.17992.21192.0332
F31.33522.21191.9888
H41.08972.03321.9888

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 123.029 O2 C1 H4 127.188
F3 C1 H4 109.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability