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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-213.237070
Energy at 298.15K-213.238390
Nuclear repulsion energy66.918953
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3196 3009 35.10      
2 A' 1914 1802 233.17      
3 A' 1435 1351 3.31      
4 A' 1134 1068 227.56      
5 A' 669 630 21.48      
6 A" 1056 994 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 4701.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4426.4 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/6-31G**
ABC
3.04453 0.38589 0.34248

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.399 0.000
O2 1.158 0.120 0.000
F3 -0.980 -0.528 0.000
H4 -0.441 1.397 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19101.34941.0907
O21.19102.23432.0460
F31.34942.23431.9990
H41.09072.04601.9990

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 123.039 O2 C1 H4 127.399
F3 C1 H4 109.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability