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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for CH2ClCH2OH2+ (2-chloroethanol, protonated)
Species Name Level
CH2ClCH2OH2+ 2-chloroethanol, protonated HF/6-31G*
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ch2clch2oh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.7330 -0.6867 0.0000 1
2 C 0.0000 0.6371 0.0000 2
3 Cl -1.7242 0.2470 0.0000 3
4 O 2.2512 -0.4534 0.0000 4
5 H 0.5868 -1.2761 0.8879 5
6 H 0.5868 -1.2761 -0.8879 6
7 H 0.2197 1.2179 0.8835 7
8 H 0.2197 1.2179 -0.8835 8
9 H 2.6456 -0.0788 0.7930 9
10 H 2.6456 -0.0788 -0.7930 10