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All results from a given calculation for ClSSCl (Disulfur dichloride)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-1714.543234
Energy at 298.15K-1714.543615
HF Energy-1713.952547
Nuclear repulsion energy331.430192
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 MP3=FULL/6-31+G**
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 528 492 6.78      
2 A 474 442 28.07      
3 A 202 188 0.10      
4 A 91 85 0.33      
5 B 467 435 67.05      
6 B 242 226 6.46      

Unscaled Zero Point Vibrational Energy (zpe) 1002.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 933.9 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 MP3=FULL/6-31+G**
ABC
0.17632 0.04601 0.04065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.455 0.870 0.743
S2 -0.455 -0.870 0.743
Cl3 -0.455 2.047 -0.700
Cl4 0.455 -2.047 -0.700

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.96312.07313.2543
S21.96313.25432.0731
Cl32.07313.25434.1942
Cl43.25432.07314.1942

picture of Disulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 Cl4 107.432 S2 S1 Cl3 107.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability