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All results from a given calculation for SCl2 (Sulfur 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 C2V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-1316.903291
Energy at 298.15K-1316.903623
HF Energy-1316.505484
Nuclear repulsion energy187.875176
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 A1 526 501 11.20      
2 A1 205 195 0.61      
3 B2 521 497 64.21      

Unscaled Zero Point Vibrational Energy (zpe) 625.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 596.1 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 MP2/cc-pVDZ
ABC
0.46678 0.09376 0.07807

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.872
Cl2 0.000 1.603 -0.411
Cl3 0.000 -1.603 -0.411

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.05352.0535
Cl22.05353.2068
Cl32.05353.2068

picture of Sulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 Cl3 102.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability