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

using model chemistry: MP2/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/cc-pCVTZ
 hartrees
Energy at 0K-932.514825
Energy at 298.15K-932.515412
HF Energy-931.927304
Nuclear repulsion energy141.269862
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 MP2/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' 1476 1407 576.33      
2 A' 497 474 131.72      
3 A' 304 290 6.18      

Unscaled Zero Point Vibrational Energy (zpe) 1138.6 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 1085.3 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 MP2/cc-pCVTZ
ABC
1.14246 0.14935 0.13209

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.681 -1.148 0.000
S2 0.000 0.796 0.000
O3 1.448 0.848 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.06012.9192
S22.06011.4490
O32.91921.4490

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 111.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability