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

using model chemistry: QCISD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-932.263501
Energy at 298.15K-932.263989
HF Energy-931.793266
Nuclear repulsion energy137.740088
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(T)/6-31G*
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' 1132 1086        
2 A' 455 436        
3 A' 282 270        

Unscaled Zero Point Vibrational Energy (zpe) 934.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 896.1 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(T)/6-31G*
ABC
1.03935 0.14408 0.12654

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.706 -1.163 0.000
S2 0.000 0.820 0.000
O3 1.501 0.831 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.10432.9739
S22.10431.5007
O32.97391.5007

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 110.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability