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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 HOCH2CN (cyanomethanol)
Species Name Level
HOCH2CN cyanomethanol HF/6-31G*
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hoch2cn.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.5750 0.5834 0.0370 1
2 C 0.8292 0.1019 -0.0047 2
3 O -1.4934 -0.4466 -0.1128 3
4 H -0.7137 1.1310 0.9630 4
5 H -0.7255 1.2681 -0.7841 5
6 H -1.4437 -1.0413 0.6239 6
7 N 1.9007 -0.2711 -0.0134 7