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All results from a given calculation for ClS2 (Sulfur chloride)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-1254.939946
Energy at 298.15K-1254.940238
HF Energy-1254.551668
Nuclear repulsion energy182.539638
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/TZVP
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' 665 630 20.19      
2 A' 435 413 107.70      
3 A' 214 203 4.66      

Unscaled Zero Point Vibrational Energy (zpe) 657.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 622.7 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 MP2/TZVP
ABC
0.59873 0.09179 0.07959

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.586 -0.617 0.000
S2 0.000 0.779 0.000
S3 1.685 -0.124 0.000

Atom - Atom Distances (Å)
  Cl1 S2 S3
Cl12.11233.3072
S22.11231.9114
S33.30721.9114

picture of Sulfur chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 S3 110.459
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability