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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1714.628289
Energy at 298.15K-1714.628637
HF Energy-1714.054553
Nuclear repulsion energy328.666678
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/aug-cc-pVDZ
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 532 510 4.98      
2 A 454 435 35.16      
3 A 200 192 0.43      
4 A 92 88 0.08      
5 B 446 428 96.93      
6 B 234 225 6.06      

Unscaled Zero Point Vibrational Energy (zpe) 978.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 938.5 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/aug-cc-pVDZ
ABC
0.17383 0.04511 0.03987

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.649 0.752 0.762
S2 -0.649 -0.752 0.762
Cl3 0.000 2.107 -0.717
Cl4 0.000 -2.107 -0.717

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.98702.10833.2840
S21.98703.28402.1083
Cl32.10833.28404.2146
Cl43.28402.10834.2146

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 106.585 S2 S1 Cl3 106.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability