return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-211.907327
Energy at 298.15K-211.908641
Nuclear repulsion energy65.521617
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 MP2/3-21G*
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' 3172 3018 43.89      
2 A' 1753 1667 138.15      
3 A' 1480 1408 1.53      
4 A' 1102 1049 172.49      
5 A' 658 626 19.82      
6 A" 1071 1019 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4618.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 4393.2 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 MP2/3-21G*
ABC
2.93870 0.36884 0.32771

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.412 0.000
O2 1.182 0.130 0.000
F3 -1.000 -0.546 0.000
H4 -0.454 1.401 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.21531.38531.0877
O21.21532.28492.0713
F31.38532.28492.0221
H41.08772.07132.0221

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 122.812 O2 C1 H4 128.078
F3 C1 H4 109.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability