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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-1714.499859
Energy at 298.15K-1714.500240
HF Energy-1713.948597
Nuclear repulsion energy330.637821
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 QCISD/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 532 501 7.31      
2 A 474 446 28.68      
3 A 202 190 0.11      
4 A 93 88 0.35      
5 B 466 439 73.66      
6 B 243 229 6.40      

Unscaled Zero Point Vibrational Energy (zpe) 1004.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 945.6 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 QCISD/6-31G**
ABC
0.17784 0.04545 0.04028

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.646 0.762 0.752
S2 -0.646 -0.762 0.752
Cl3 0.000 2.095 -0.708
Cl4 0.000 -2.095 -0.708

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.99892.07963.2734
S21.99893.27342.0796
Cl32.07963.27344.1904
Cl43.27342.07964.1904

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 106.740 S2 S1 Cl3 106.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability