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

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-832.652588
Energy at 298.15K 
HF Energy-831.767595
Nuclear repulsion energy222.019653
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/6-31G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.281 0.120 0.000
O2 0.551 -1.422 0.000
F3 -2.123 0.837 0.000
F4 0.551 0.100 2.253
F5 0.551 0.100 -2.253

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.56542.50912.26912.2691
O21.56543.50032.71882.7188
F32.50913.50033.57353.5735
F42.26912.71883.57354.5059
F52.26912.71883.57354.5059

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 116.512 O2 Cl1 F4 88.326
O2 Cl1 F5 88.326 F3 Cl1 F4 96.684
F3 Cl1 F5 96.684 F4 Cl1 F5 166.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability