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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-213.397530
Energy at 298.15K-213.398852
Nuclear repulsion energy67.202665
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 MP2=FULL/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' 3167 3004 35.99      
2 A' 1884 1787 231.94      
3 A' 1413 1340 1.27      
4 A' 1099 1043 259.42      
5 A' 673 639 21.99      
6 A" 1056 1002 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 4646.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4407.2 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 MP2=FULL/6-311G**
ABC
3.07330 0.38903 0.34532

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.397 0.000
O2 1.152 0.127 0.000
F3 -0.973 -0.531 0.000
H4 -0.457 1.390 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.18331.34491.0936
O21.18332.22512.0461
F31.34492.22511.9895
H41.09362.04611.9895

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 123.183 O2 C1 H4 127.905
F3 C1 H4 108.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability