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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 (2H-Imidazole)
Species Name Level
C3H4N2 2H-Imidazole HF/6-31G*
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imid2h.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 1.1932 1
2 N 0.0000 0.9968 0.2737 2
3 N 0.0000 -0.9968 0.2737 3
4 C 0.0000 0.7262 -0.9317 4
5 C 0.0000 -0.7262 -0.9317 5
6 H -0.8877 0.0000 1.8136 6
7 H 0.8877 0.0000 1.8136 7
8 H 0.0000 1.4545 -1.7189 8
9 H 0.0000 -1.4545 -1.7189 9