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All results from a given calculation for ClSO (Sulfur chloride oxide)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-932.351923
Energy at 298.15K-932.352449
HF Energy-931.857606
Nuclear repulsion energy137.644018
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=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 A' 1555 1507 953.70      
2 A' 462 448 139.32      
3 A' 278 269 7.16      

Unscaled Zero Point Vibrational Energy (zpe) 1147.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1111.7 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=FULL/aug-cc-pVDZ
ABC
1.11134 0.14048 0.12471

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.692 -1.191 0.000
S2 0.000 0.819 0.000
O3 1.471 0.893 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.12583.0043
S22.12581.4731
O33.00431.4731

picture of Sulfur chloride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 O3 111.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability