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All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-832.641658
Energy at 298.15K 
HF Energy-831.754381
Nuclear repulsion energy219.409167
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 MP2/6-31G
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.240 0.026 0.000
O2 0.564 -1.505 0.000
F3 -2.084 1.138 0.000
F4 0.564 0.075 2.255
F5 0.564 0.075 -2.255

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.56462.57722.27852.2785
O21.56463.74202.75352.7535
F32.57723.74203.63743.6374
F42.27852.75353.63744.5096
F52.27852.75353.63744.5096

picture of Chlorine trifluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 F3 127.531 O2 Cl1 F4 89.533
O2 Cl1 F5 89.533 F3 Cl1 F4 96.830
F3 Cl1 F5 96.830 F4 Cl1 F5 163.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability