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

using model chemistry: MP2=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-932.428554
Energy at 298.15K-932.429135
HF Energy-931.831723
Nuclear repulsion energy141.156419
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=FULL/6-31G(2df,p)
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' 1494 1404 539.21      
2 A' 502 472 131.15      
3 A' 301 283 5.87      

Unscaled Zero Point Vibrational Energy (zpe) 1148.5 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1079.5 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=FULL/6-31G(2df,p)
ABC
1.14998 0.14873 0.13170

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.681 -1.152 0.000
S2 0.000 0.795 0.000
O3 1.447 0.856 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.06262.9254
S22.06261.4482
O32.92541.4482

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 111.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability