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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-1714.042675
Energy at 298.15K-1714.043205
Nuclear repulsion energy333.066797
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 HF/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 547 496 22.93      
2 A 531 482 12.70      
3 A 212 192 0.01      
4 A 92 83 0.34      
5 B 527 479 71.74      
6 B 261 237 4.73      

Unscaled Zero Point Vibrational Energy (zpe) 1084.2 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 984.5 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 HF/cc-pVDZ
ABC
0.17561 0.04686 0.04150

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.663 0.759 0.752
S2 -0.663 -0.759 0.752
Cl3 0.000 2.053 -0.708
Cl4 0.000 -2.053 -0.708

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S12.01502.06123.2370
S22.01503.23702.0612
Cl32.06123.23704.1063
Cl43.23702.06124.1063

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 105.138 S2 S1 Cl3 105.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.143      
2 S 0.143      
3 Cl -0.143      
4 Cl -0.143      


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