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

using model chemistry: QCISD/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at QCISD/cc-pCVDZ
 hartrees
Energy at 0K-932.314879
Energy at 298.15K-932.315399
HF Energy-931.841888
Nuclear repulsion energy137.310406
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 QCISD/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' 1076 1076 46.28      
2 A' 473 473 93.13      
3 A' 287 287 3.71      

Unscaled Zero Point Vibrational Energy (zpe) 918.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 918.1 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 QCISD/cc-pCVDZ
ABC
1.01071 0.14411 0.12612

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.709 -1.163 0.000
S2 0.000 0.828 0.000
O3 1.507 0.815 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.11282.9698
S22.11281.5068
O32.96981.5068

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 109.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability