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All results from a given calculation for SCl2 (Sulfur dichloride)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-1317.016676
Energy at 298.15K-1317.016943
HF Energy-1316.513835
Nuclear repulsion energy185.817682
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=FULL/aug-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 495 482        
2 A1 193 188        
3 B2 487 475        

Unscaled Zero Point Vibrational Energy (zpe) 587.3 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 572.7 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=FULL/aug-cc-pVDZ
ABC
0.44973 0.09229 0.07657

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.889
Cl2 0.000 1.616 -0.418
Cl3 0.000 -1.616 -0.418

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.07852.0785
Cl22.07853.2322
Cl32.07853.2322

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 102.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability