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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 CH3SO2NH2 (methanesulfonamide)
Species Name Level
CH3SO2NH2 methanesulfonamide HF/6-31G*
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ch3so2nh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.6601 -0.0753 0.0000 1
2 S 0.1060 -0.1273 0.0000 2
3 N 0.5311 1.4667 0.0000 3
4 O 0.5311 -0.6864 1.2465 4
5 O 0.5311 -0.6864 -1.2465 5
6 H -2.0104 -1.0985 0.0000 6
7 H -1.9982 0.4359 0.8892 7
8 H -1.9982 0.4359 -0.8892 8
9 H 1.0287 1.7150 0.8321 9
10 H 1.0287 1.7150 -0.8321 10