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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-211.924489
Energy at 298.15K-211.925786
Nuclear repulsion energy65.224240
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 MP4/3-21G
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' 3096 3002        
2 A' 1718 1666        
3 A' 1440 1396        
4 A' 1076 1043        
5 A' 642 622        
6 A" 1038 1007        

Unscaled Zero Point Vibrational Energy (zpe) 4504.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 4368.4 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 MP4/3-21G
ABC
2.91110 0.36553 0.32475

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 1.187 0.132 0.000
F3 -1.004 -0.550 0.000
H4 -0.458 1.407 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.22031.39211.0936
O21.22032.29522.0816
F31.39212.29522.0317
H41.09362.08162.0317

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 122.807 O2 C1 H4 128.139
F3 C1 H4 109.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability