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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-45.828400
Energy at 298.15K-45.829591
Nuclear repulsion energy35.140482
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/CEP-31G
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' 3198 3090 30.91      
2 A' 1651 1595 195.80      
3 A' 1325 1280 1.05      
4 A' 898 867 274.48      
5 A' 568 549 26.09      
6 A" 945 913 1.76      

Unscaled Zero Point Vibrational Energy (zpe) 4291.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4147.1 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/CEP-31G
ABC
2.74137 0.34759 0.30847

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.438 0.000
O2 1.206 0.170 0.000
F3 -1.015 -0.600 0.000
H4 -0.514 1.412 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.23571.45181.1014
O21.23572.35132.1217
F31.45182.35132.0736
H41.10142.12172.0736

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 121.857 O2 C1 H4 130.317
F3 C1 H4 107.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability