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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-1714.050485
Energy at 298.15K-1714.050412
HF Energy-1713.824293
Nuclear repulsion energy302.364992
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 397 377 0.24      
2 A 393 373 12.91      
3 A 150 143 0.12      
4 A 72 68 0.48      
5 B 395 375 25.45      
6 B 182 172 3.62      

Unscaled Zero Point Vibrational Energy (zpe) 794.4 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 754.7 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
0.14514 0.03851 0.03417

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 0.731 0.820 0.826
S2 -0.731 -0.820 0.826
Cl3 0.000 2.270 -0.777
Cl4 0.000 -2.270 -0.777

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S12.19752.28253.5576
S22.19753.55762.2825
Cl32.28253.55764.5409
Cl43.55762.28254.5409

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 105.126 S2 S1 Cl3 105.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability