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

using model chemistry: CCSD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-634.128892
Energy at 298.15K-634.129586
HF Energy-633.584501
Nuclear repulsion energy99.999422
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 CCSD/cc-pVDZ
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' 849 804 18.72      
2 A' 689 653 8.33      
3 A' 369 350 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 953.4 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 903.1 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 CCSD/cc-pVDZ
ABC
1.61737 0.20174 0.17936

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.751 -0.714 0.000
O2 0.000 0.844 0.000
F3 1.418 0.599 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.73012.5358
O21.73011.4393
F32.53581.4393

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 105.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability