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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for SO2H+ (protonated sulfur dioxide)
Species Name Level
SO2H+ protonated sulfur dioxide HF/6-31G*
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so2hq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0000 0.4458 0.0000 1
2 O -1.1339 -0.5517 0.0000 2
3 O 1.2546 -0.1513 0.0000 3
4 H -0.9651 -1.5086 0.0000 4