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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 C5H8 (1-pentyne)
Species Name Level
C5H8 1-pentyne HF/6-31G*
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a1pentyne.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 2.6294 0.2418 0.0000 1
2 C 1.4563 0.4255 0.0000 2
3 C 0.0000 0.6367 0.0000 3
4 C -0.7927 -0.6777 0.0000 4
5 C -2.3013 -0.4392 0.0000 5
6 H 3.6738 0.0807 0.0000 6
7 H -0.2683 1.2281 0.8709 7
8 H -0.2683 1.2281 -0.8709 8
9 H -0.5100 -1.2614 0.8705 9
10 H -0.5100 -1.2614 -0.8705 10
11 H -2.8434 -1.3794 0.0000 11
12 H -2.6116 0.1212 0.8774 12
13 H -2.6116 0.1212 -0.8774 13