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All results from a given calculation for SO2Cl2 (Sulfuryl chloride)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-1466.271555
Energy at 298.15K-1466.272461
HF Energy-1465.764791
Nuclear repulsion energy346.353759
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/SDD
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 1088 1050 139.82      
2 A1 436 421 78.34      
3 A1 227 220 5.52      
4 A1 108 104 0.18      
5 A2 159 153 0.00      
6 B1 403 389 183.01      
7 B1 223 216 1.58      
8 B2 1248 1204 308.10      
9 B2 219 211 8.81      

Unscaled Zero Point Vibrational Energy (zpe) 2055.0 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1983.6 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/SDD
ABC
0.08298 0.05779 0.04483

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.654
O2 0.000 1.363 1.413
O3 0.000 -1.363 1.413
Cl4 1.822 0.000 -0.973
Cl5 -1.822 0.000 -0.973

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.56011.56012.44302.4430
O21.56012.72603.29733.2973
O31.56012.72603.29733.2973
Cl42.44303.29733.29733.6450
Cl52.44303.29733.29733.6450

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 121.772 O2 S1 Cl4 108.906
O2 S1 Cl5 108.906 O3 S1 Cl4 108.906
O3 S1 Cl5 108.906 Cl4 S1 Cl5 96.489
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability