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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 HCCNH2 (Ethynamine)
Species Name Level
HCCNH2 Ethynamine HF/6-31G*
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hccnh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.1289 1.3480 0.0000 1
2 C 0.0000 0.1677 0.0000 2
3 N 0.1863 -1.1762 0.0000 3
4 H -0.2355 2.3982 0.0000 4
5 H -0.1476 -1.6296 0.8246 5
6 H -0.1476 -1.6296 -0.8246 6