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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-213.255656
Energy at 298.15K-213.256949
Nuclear repulsion energy66.529588
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/6-31+G**
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' 3228 3031 18.41      
2 A' 1855 1742 259.28      
3 A' 1398 1313 0.91      
4 A' 1056 992 290.81      
5 A' 645 606 21.43      
6 A" 1033 970 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4606.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4326.6 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 MP2=FULL/6-31+G**
ABC
3.00650 0.38120 0.33831

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.405 0.000
O2 1.162 0.132 0.000
F3 -0.982 -0.542 0.000
H4 -0.461 1.391 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19401.36431.0884
O21.19402.24742.0545
F31.36432.24742.0023
H41.08842.05452.0023

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 122.781 O2 C1 H4 128.292
F3 C1 H4 108.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability