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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-213.260545
Energy at 298.15K-213.261861
Nuclear repulsion energy66.831928
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/cc-pVDZ
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' 3160 3010 38.48      
2 A' 1882 1793 227.42      
3 A' 1395 1329 2.15      
4 A' 1104 1052 247.81      
5 A' 666 634 21.62      
6 A" 1046 996 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 4625.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 4406.2 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/cc-pVDZ
ABC
3.03347 0.38507 0.34170

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.398 0.000
O2 1.159 0.124 0.000
F3 -0.979 -0.532 0.000
H4 -0.459 1.403 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19091.35021.1049
O21.19092.23662.0622
F31.35022.23662.0035
H41.10492.06222.0035

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 123.210 O2 C1 H4 127.814
F3 C1 H4 108.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability