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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 (3-Methylfuran)
Species Name Level
C5H6O 3-Methylfuran HF/6-31G*
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furan3m.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O -0.7021 -1.4352 0.0000 1
2 C -1.0685 -0.1382 0.0000 2
3 C 0.6386 -1.4611 0.0000 3
4 C 0.0000 0.6703 0.0000 4
5 C 1.1392 -0.2200 0.0000 5
6 C 0.0214 2.1694 0.0000 6
7 H -2.1199 0.0528 0.0000 7
8 H 1.0919 -2.4286 0.0000 8
9 H 2.1751 0.0523 0.0000 9
10 H -0.9849 2.5734 0.0000 10
11 H 0.5350 2.5545 0.8757 11
12 H 0.5350 2.5545 -0.8757 12