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All results from a given calculation for ClOF (Chlorine hypofluorite)

using model chemistry: MP3/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/aug-cc-pCVTZ
 hartrees
Energy at 0K-634.399642
Energy at 298.15K 
HF Energy-633.674410
Nuclear repulsion energy102.929182
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 MP3/aug-cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/aug-cc-pCVTZ
ABC
1.71328 0.21361 0.18993

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.735 -0.685 0.000
O2 0.000 0.814 0.000
F3 1.389 0.571 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.66982.4678
O21.66981.4100
F32.46781.4100

picture of Chlorine hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 F3 106.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability