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

using model chemistry: CISD/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 CISD/aug-cc-pCVTZ
 hartrees
Energy at 0K-634.315651
Energy at 298.15K 
HF Energy-633.676196
Nuclear repulsion energy104.143953
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 CISD/aug-cc-pCVTZ
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' 1034 1034 35.55      
2 A' 823 823 0.31      
3 A' 418 418 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 1137.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1137.4 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 CISD/aug-cc-pCVTZ
ABC
1.77675 0.21785 0.19406

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.726 -0.681 0.000
O2 0.000 0.802 0.000
F3 1.371 0.573 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.65062.4435
O21.65061.3902
F32.44351.3902

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 106.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability