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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 CH3CHFCH3 (2-Fluoropropane)
Species Name Level
CH3CHFCH3 2-Fluoropropane HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.2766 0.2461 0.0000 1
2 F -0.8610 1.0287 0.0000 2
3 H 1.1185 0.9288 0.0000 3
4 C 0.2766 -0.5795 1.2709 4
5 C 0.2766 -0.5795 -1.2709 5
6 H 1.1803 -1.1763 1.3395 6
7 H 1.1803 -1.1763 -1.3395 7
8 H 0.2247 0.0671 2.1394 8
9 H 0.2247 0.0671 -2.1394 9
10 H -0.5795 -1.2456 1.2890 10
11 H -0.5795 -1.2456 -1.2890 11