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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-932.305193
Energy at 298.15K-932.305708
HF Energy-931.839120
Nuclear repulsion energy137.277603
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 CCSD/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' 1096 1038 56.97      
2 A' 473 448 91.89      
3 A' 288 273 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 928.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 879.2 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 CCSD/cc-pVDZ
ABC
1.00860 0.14407 0.12606

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.708 -1.164 0.000
S2 0.000 0.829 0.000
O3 1.506 0.814 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.11532.9686
S22.11531.5056
O32.96861.5056

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 108.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability