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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 C5H6O (2-methylfuran)
Species Name Level
C5H6O 2-methylfuran HF/6-31G*
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furan2m.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 1.0176 -0.2482 0.0000 1
2 C 0.0000 0.6356 0.0000 2
3 C 0.4838 -1.4852 0.0000 3
4 C -1.1728 -0.0158 0.0000 4
5 C -0.8516 -1.4214 0.0000 5
6 C 0.3688 2.0790 0.0000 6
7 H 1.1778 -2.2970 0.0000 7
8 H -2.1468 0.4286 0.0000 8
9 H -1.5327 -2.2472 0.0000 9
10 H -0.5246 2.6906 0.0000 10
11 H 0.9579 2.3285 0.8768 11
12 H 0.9579 2.3285 -0.8768 12