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

using model chemistry: CCSD(T)=FULL/cc-pCVDZ

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(T)=FULL/cc-pCVDZ
 hartrees
Energy at 0K-634.445455
Energy at 298.15K-634.446088
HF Energy-633.582814
Nuclear repulsion energy99.159090
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(T)=FULL/cc-pCVDZ
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' 754 730        
2 A' 647 627        
3 A' 352 341        

Unscaled Zero Point Vibrational Energy (zpe) 876.8 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 849.4 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(T)=FULL/cc-pCVDZ
ABC
1.57071 0.19902 0.17664

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.763 -0.709 0.000
O2 0.000 0.849 0.000
F3 1.441 0.585 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.73502.5562
O21.73501.4650
F32.55621.4650

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 105.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability