return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-1714.516093
Energy at 298.15K-1714.516417
HF Energy-1713.947881
Nuclear repulsion energy329.301590
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 MP4/6-31G*
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 526 503        
2 A 452 432        
3 A 200 191        
4 A 94 90        
5 B 444 424        
6 B 238 227        

Unscaled Zero Point Vibrational Energy (zpe) 977.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 932.9 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 MP4/6-31G*
ABC
0.17822 0.04481 0.03974

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.641 0.763 0.753
S2 -0.641 -0.763 0.753
Cl3 0.000 2.114 -0.708
Cl4 0.000 -2.114 -0.708

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.99352.09073.2904
S21.99353.29042.0907
Cl32.09073.29044.2286
Cl43.29042.09074.2286

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 107.320 S2 S1 Cl3 107.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability