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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 (1H-Imidazole)
Species Name Level
C3H4N2 1H-Imidazole HF/6-31G*
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1himidaz.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 1.0949 0.0000 1
2 C -1.0747 0.2791 0.0000 2
3 C 1.1098 0.2885 0.0000 3
4 N -0.7412 -0.9661 0.0000 4
5 C 0.6303 -0.9738 0.0000 5
6 H -0.0128 2.0881 0.0000 6
7 H -2.0771 0.6559 0.0000 7
8 H 2.1033 0.6816 0.0000 8
9 H 1.1822 -1.8903 0.0000 9