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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 CH2FCH2CH3 (1-Fluoropropane)
Species Name Level
CH2FCH2CH3 1-Fluoropropane HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.8077 0.5038 0.2937 1
2 C -0.5866 0.6624 -0.2766 2
3 C -1.5231 -0.4784 0.1175 3
4 F 1.3724 -0.6591 -0.1718 4
5 H 1.4525 1.3219 -0.0021 5
6 H 0.7888 0.4470 1.3758 6
7 H -0.5129 0.7251 -1.3585 7
8 H -0.9853 1.6135 0.0689 8
9 H -2.5082 -0.3379 -0.3149 9
10 H -1.1360 -1.4297 -0.2275 10
11 H -1.6389 -0.5350 1.1964 11