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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1466.856501
Energy at 298.15K-1466.858609
HF Energy-1466.076067
Nuclear repulsion energy400.178067
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 MP3/6-31G*
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 1233 1157 192.16      
2 A1 578 542 124.42      
3 A1 406 381 0.35      
4 A1 211 198 0.02      
5 A2 274 257 0.00      
6 B1 614 576 328.96      
7 B1 385 362 0.49      
8 B2 1481 1390 231.01      
9 B2 366 343 10.99      

Unscaled Zero Point Vibrational Energy (zpe) 2773.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2603.5 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 MP3/6-31G*
ABC
0.11407 0.07558 0.06269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.503
O2 0.000 1.262 1.183
O3 0.000 -1.262 1.183
Cl4 1.569 0.000 -0.793
Cl5 -1.569 0.000 -0.793

Atom - Atom Distances (Å)
  S1 O2 O3 Cl4 Cl5
S11.43371.43372.03472.0347
O21.43372.52462.82102.8210
O31.43372.52462.82102.8210
Cl42.03472.82102.82103.1372
Cl52.03472.82102.82103.1372

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 123.384 O2 S1 Cl4 107.580
O2 S1 Cl5 107.580 O3 S1 Cl4 107.580
O3 S1 Cl5 107.580 Cl4 S1 Cl5 100.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability