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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1706.670366
Energy at 298.15K-1706.670707
HF Energy-1706.107469
Nuclear repulsion energy331.969501
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/3-21G*
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 535 514 5.44      
2 A 444 426 29.76      
3 A 204 196 0.22      
4 A 93 89 0.33      
5 B 436 419 71.63      
6 B 246 237 6.67      

Unscaled Zero Point Vibrational Energy (zpe) 978.8 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 940.7 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 QCISD/3-21G*
ABC
0.17710 0.04610 0.04074

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.645 0.752 0.754
S2 -0.645 -0.752 0.754
Cl3 0.000 2.081 -0.710
Cl4 0.000 -2.081 -0.710

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.98052.08073.2538
S21.98053.25382.0807
Cl32.08073.25384.1629
Cl43.25382.08074.1629

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 106.462 S2 S1 Cl3 106.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability