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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-54.239317
Energy at 298.15K-54.239857
HF Energy-53.954245
Nuclear repulsion energy35.970244
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/CEP-31G
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' 774 748 2.85      
2 A' 598 578 15.84      
3 A' 303 293 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 837.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 808.9 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/CEP-31G
ABC
1.39414 0.17617 0.15640

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.800 -0.772 0.000
O2 0.000 0.914 0.000
F3 1.510 0.645 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.86542.7101
O21.86541.5341
F32.71011.5341

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 105.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability