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All results from a given calculation for ClSO (Sulfur chloride oxide)

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-932.535470
Energy at 298.15K-932.536065
HF Energy-931.923146
Nuclear repulsion energy141.033383
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 CCD/aug-cc-pVTZ
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' 1356 1298 298.29      
2 A' 505 483 110.98      
3 A' 313 299 3.82      

Unscaled Zero Point Vibrational Energy (zpe) 1086.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1039.9 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 CCD/aug-cc-pVTZ
ABC
1.08083 0.15119 0.13263

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.686 -1.139 0.000
S2 0.000 0.808 0.000
O3 1.458 0.806 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.06442.8953
S22.06441.4581
O32.89531.4581

picture of Sulfur chloride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 O3 109.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability