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

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-211.882095
Energy at 298.15K-211.883429
Nuclear repulsion energy66.193677
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 CISD/3-21G*
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' 3201 2991 36.73      
2 A' 1868 1745 174.13      
3 A' 1497 1399 4.81      
4 A' 1148 1073 175.23      
5 A' 679 635 23.77      
6 A" 1092 1021 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 4742.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4431.7 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 CISD/3-21G*
ABC
2.97042 0.37750 0.33493

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.409 0.000
O2 1.168 0.128 0.000
F3 -0.989 -0.542 0.000
H4 -0.444 1.399 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.20111.37211.0854
O21.20112.25832.0529
F31.37212.25832.0167
H41.08542.05292.0167

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 122.575 O2 C1 H4 127.682
F3 C1 H4 109.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability