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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 CH2FCH2CH2F (1,3-difluoropropane)
Species Name Level
CH2FCH2CH2F 1,3-difluoropropane HF/6-31G*
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ch2fch2ch2f.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.9800 1
2 C 0.0000 1.2600 0.1385 2
3 C 0.0000 -1.2600 0.1385 3
4 F 1.1429 1.2947 -0.6243 4
5 F -1.1429 -1.2947 -0.6243 5
6 H 0.8769 -0.0037 1.6210 6
7 H -0.8769 0.0037 1.6210 7
8 H -0.8466 1.2846 -0.5325 8
9 H -0.0093 2.1469 0.7586 9
10 H 0.8466 -1.2846 -0.5325 10
11 H 0.0093 -2.1469 0.7586 11