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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 C4H6N+ (pyrrole, alpha-protonated)
Species Name Level
C4H6N+ pyrrole, alpha-protonated HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 1.1303 0.0000 1
2 C -1.1711 0.2623 0.0000 2
3 C 1.0873 0.4436 0.0000 3
4 C -0.5325 -1.0871 0.0000 4
5 C 0.7993 -0.9690 0.0000 5
6 H -0.0419 2.1300 0.0000 6
7 H -1.7745 0.4414 0.8831 7
8 H 2.0523 0.9148 0.0000 8
9 H -1.0999 -1.9971 0.0000 9
10 H 1.5403 -1.7411 0.0000 10
11 H -1.7745 0.4414 -0.8831 11