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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-927.475973
Energy at 298.15K-927.476211
HF Energy-927.230080
Nuclear repulsion energy123.053651
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/3-21G
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' 880 853 42.54      
2 A' 342 332 14.47      
3 A' 208 201 3.12      

Unscaled Zero Point Vibrational Energy (zpe) 715.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 693.0 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/3-21G
ABC
0.82740 0.11424 0.10038

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.772 -1.328 0.000
S2 0.000 0.944 0.000
O3 1.640 0.934 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.39973.3063
S22.39971.6399
O33.30631.6399

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 108.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability