return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-630.786846
Energy at 298.15K-630.787401
HF Energy-630.444223
Nuclear repulsion energy93.755411
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 MP4/3-21G
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' 859 833        
2 A' 577 560        
3 A' 300 291        

Unscaled Zero Point Vibrational Energy (zpe) 867.8 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 841.6 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 MP4/3-21G
ABC
1.32862 0.18134 0.15956

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.788 -0.768 0.000
O2 0.000 0.936 0.000
F3 1.488 0.618 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.87732.6645
O21.87731.5218
F32.66451.5218

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 102.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability