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: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-1714.571422
Energy at 298.15K-1714.571809
HF Energy-1714.041825
Nuclear repulsion energy329.609808
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/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 529 504 4.31      
2 A 474 451 33.96      
3 A 201 192 0.32      
4 A 93 89 0.21      
5 B 466 444 86.83      
6 B 240 228 5.89      

Unscaled Zero Point Vibrational Energy (zpe) 1001.1 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 953.6 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 MP2/cc-pVDZ
ABC
0.17610 0.04523 0.04006

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.649 0.758 0.756
S2 -0.649 -0.758 0.756
Cl3 0.000 2.102 -0.711
Cl4 0.000 -2.102 -0.711

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.99462.09323.2791
S21.99463.27912.0932
Cl32.09323.27914.2047
Cl43.27912.09324.2047

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 106.650 S2 S1 Cl3 106.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability