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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 C3H4N2 (4H-Imidazole)
Species Name Level
C3H4N2 4H-Imidazole HF/6-31G*
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imid4h.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -1.1868 0.3444 0.0000 1
2 C 0.0000 1.1249 0.0000 2
3 N 1.0968 0.5088 0.0000 3
4 C 0.7381 -0.8928 0.0000 4
5 C -0.7618 -0.8457 0.0000 5
6 H -0.0820 2.1951 0.0000 6
7 H 1.1372 -1.3954 0.8762 7
8 H 1.1372 -1.3954 -0.8762 8
9 H -1.4200 -1.6960 0.0000 9