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All results from a given calculation for SO2Cl2 (Sulfuryl 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 C2V 1A1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-1467.048872
Energy at 298.15K-1467.050887
HF Energy-1466.203850
Nuclear repulsion energy395.335817
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 A1 1192 1129 158.59      
2 A1 537 509 131.35      
3 A1 383 363 0.93      
4 A1 205 194 0.01      
5 A2 270 256 0.00      
6 B1 578 547 325.95      
7 B1 367 348 4.48      
8 B2 1440 1365 206.15      
9 B2 353 335 9.74      

Unscaled Zero Point Vibrational Energy (zpe) 2662.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2523.4 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
0.11097 0.07391 0.06123

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.516
O2 0.000 1.279 1.195
O3 0.000 -1.279 1.195
Cl4 1.585 0.000 -0.805
Cl5 -1.585 0.000 -0.805

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.44801.44802.06402.0640
O21.44802.55822.85502.8550
O31.44802.55822.85502.8550
Cl42.06402.85502.85503.1704
Cl52.06402.85502.85503.1704

picture of Sulfuryl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 124.101 O2 S1 Cl4 107.468
O2 S1 Cl5 107.468 O3 S1 Cl4 107.468
O3 S1 Cl5 107.468 Cl4 S1 Cl5 100.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability