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All results from a given calculation for ClS2 (Sulfur chloride)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-1254.840211
Energy at 298.15K 
HF Energy-1254.477699
Nuclear repulsion energy183.155780
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.60831 0.09216 0.08003

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.583 -0.609 0.000
S2 0.000 0.772 0.000
S3 1.682 -0.126 0.000

Atom - Atom Distances (Å)
  Cl1 S2 S3
Cl12.10103.3009
S22.10101.9069
S33.30091.9069

picture of Sulfur chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 S3 110.801
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability