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All results from a given calculation for FClO (chlorosyl 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-626.249830
Energy at 298.15K-626.249684
HF Energy-626.197482
Nuclear repulsion energy92.925082
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
4/u)
Dep P Dep U
1 A' 893 794 3.71      
2 A' 222 197 22.68      
3 A' 107 95 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 610.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 542.9 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
0.61069 0.22088 0.16221

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)
F1 -1.266 -0.696 0.000
Cl2 0.000 0.486 0.000
O3 1.425 -0.249 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.73192.7279
Cl21.73191.6027
O32.72791.6027

picture of chlorosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 Cl2 O3 109.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability