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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 C4H5N (Pyrrole)
Species Name Level
C4H5N Pyrrole HF/6-31G*
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pyrrole.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 1.1126 1
2 H 0.0000 0.0000 2.1050 2
3 C 0.0000 1.1129 0.3260 3
4 C 0.0000 -1.1129 0.3260 4
5 C 0.0000 0.7133 -0.9716 5
6 C 0.0000 -0.7133 -0.9716 6
7 H 0.0000 2.0931 0.7549 7
8 H 0.0000 -2.0931 0.7549 8
9 H 0.0000 1.3564 -1.8281 9
10 H 0.0000 -1.3564 -1.8281 10