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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 53
Choose the bonds for CH2FCH2OH (2-fluoroethanol)
Species Name Level
CH2FCH2OH 2-fluoroethanol HF/6-31G*
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ch2fch2oh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.6839 0.5773 0.2761 1
2 C -0.7216 0.5564 -0.2735 2
3 O 1.4265 -0.5100 -0.1903 3
4 F -1.3309 -0.6019 0.1572 4
5 H 1.1920 1.4750 -0.0531 5
6 H 0.6464 0.5900 1.3631 6
7 H -1.3058 1.3959 0.0809 7
8 H -0.7166 0.5420 -1.3548 8
9 H 0.9770 -1.3080 0.0554 9