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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 C5H4 (pentatetraene)
Species Name Level
C5H4 pentatetraene HF/6-31G*
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ptrene.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.0000 1
2 C 0.0000 0.0000 1.2698 2
3 C 0.0000 0.0000 -1.2698 3
4 C 0.0000 0.0000 2.5696 4
5 C 0.0000 0.0000 -2.5696 5
6 H 0.0000 0.9207 3.1259 6
7 H 0.0000 -0.9207 3.1259 7
8 H 0.9207 0.0000 -3.1259 8
9 H -0.9207 0.0000 -3.1259 9