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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-1705.920897
Energy at 298.15K-1705.920695
HF Energy-1705.657367
Nuclear repulsion energy297.291737
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 MP4/3-21G
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 379 368        
2 A 362 351        
3 A 135 131        
4 A 63 61        
5 B 382 370        
6 B 162 158        

Unscaled Zero Point Vibrational Energy (zpe) 741.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 719.1 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 MP4/3-21G
ABC
0.13609 0.03787 0.03363

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.774 0.821 0.846
S2 -0.774 -0.821 0.846
Cl3 0.000 2.281 -0.796
Cl4 0.000 -2.281 -0.796

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S12.25612.32903.5934
S22.25613.59342.3290
Cl32.32903.59344.5611
Cl43.59342.32904.5611

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 103.194 S2 S1 Cl3 103.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability