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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 CH3SeCH3 (dimethylselenide)
Species Name Level
CH3SeCH3 dimethylselenide HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Se 0.0000 0.0000 0.4670 1
2 C 0.0000 1.4680 -0.8088 2
3 C 0.0000 -1.4680 -0.8088 3
4 H 0.0000 2.3873 -0.2397 4
5 H 0.0000 -2.3873 -0.2397 5
6 H 0.8880 1.4290 -1.4234 6
7 H -0.8880 1.4290 -1.4234 7
8 H -0.8880 -1.4290 -1.4234 8
9 H 0.8880 -1.4290 -1.4234 9