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

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-1714.492615
Energy at 298.15K-1714.493017
HF Energy-1713.948688
Nuclear repulsion energy331.900725
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*
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 541 510 6.98      
2 A 477 449 34.28      
3 A 207 195 0.19      
4 A 97 92 0.31      
5 B 467 440 86.21      
6 B 246 232 7.68      

Unscaled Zero Point Vibrational Energy (zpe) 1017.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 958.7 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*
ABC
0.18158 0.04546 0.04031

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.634 0.759 0.746
S2 -0.634 -0.759 0.746
Cl3 0.000 2.099 -0.702
Cl4 0.000 -2.099 -0.702

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.97852.07263.2671
S21.97853.26712.0726
Cl32.07263.26714.1990
Cl43.26712.07264.1990

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 107.483 S2 S1 Cl3 107.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability