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

using model chemistry: QCISD/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-932.307729
Energy at 298.15K-932.308234
HF Energy-931.838819
Nuclear repulsion energy136.942629
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-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' 1071 1027 46.15      
2 A' 469 450 91.48      
3 A' 285 273 3.72      

Unscaled Zero Point Vibrational Energy (zpe) 912.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 875.2 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-pVDZ
ABC
1.00368 0.14338 0.12546

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.711 -1.166 0.000
S2 0.000 0.831 0.000
O3 1.510 0.816 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.11972.9762
S22.11971.5100
O32.97621.5100

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 109.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability