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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 CH2CHSCHCH2 (Divinyl sulfide)
Species Name Level
CH2CHSCHCH2 Divinyl sulfide HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0112 -0.9841 -0.0008 1
2 C 1.1105 0.3393 0.4076 2
3 C -1.5619 -0.1789 -0.0359 3
4 C 2.2303 0.5709 -0.2474 4
5 C -1.8133 1.1129 -0.1154 5
6 H 0.8432 0.9091 1.2803 6
7 H -2.3672 -0.8902 0.0158 7
8 H 2.9165 1.3272 0.0901 8
9 H 2.5051 0.0147 -1.1251 9
10 H -1.0403 1.8552 -0.1890 10
11 H -2.8291 1.4648 -0.1132 11