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 SCl2 (Sulfur dichloride)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-1318.141892
Energy at 298.15K-1318.137132
HF Energy-1316.435242
Nuclear repulsion energy190.991149
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/6-31G*
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 569 536 19.03      
2 A1 230 216 1.46      
3 B2 578 544 71.34      

Unscaled Zero Point Vibrational Energy (zpe) 688.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 648.2 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=FULL/6-31G*
ABC
0.48307 0.09456 0.07908

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.854
Cl2 0.000 1.594 -0.402
Cl3 0.000 -1.594 -0.402

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.02942.0294
Cl22.02943.1887
Cl32.02943.1887

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 102.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability