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=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-209.971813
Energy at 298.15K-209.973023
Nuclear repulsion energy64.837642
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3318 2949 20.52      
2 A' 1820 1618 62.57      
3 A' 1476 1312 6.06      
4 A' 1224 1088 55.50      
5 A' 629 559 18.01      
6 A" 944 839 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 4705.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4183.0 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/STO-3G
ABC
2.81227 0.36485 0.32295

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.411 0.000
O2 1.203 0.066 0.000
F3 -1.027 -0.496 0.000
H4 -0.388 1.468 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.25191.37001.1257
O21.25192.30002.1208
F31.37002.30002.0648
H41.12572.12082.0648

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 122.556 O2 C1 H4 126.167
F3 C1 H4 111.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability