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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 C6H10 (3-Hexyne)
Species Name Level
C6H10 3-Hexyne HF/6-31G*
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hexyne3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0001 0.5945 -0.5637 1
2 C 0.0001 -0.5945 -0.5637 2
3 C 0.0001 2.0676 -0.5508 3
4 C -0.0001 -2.0676 -0.5508 4
5 C 0.0011 2.6469 0.8678 5
6 C -0.0011 -2.6469 0.8678 6
7 H 0.8700 2.4251 -1.0936 7
8 H -0.8704 2.4254 -1.0926 8
9 H -0.8700 -2.4251 -1.0936 9
10 H 0.8704 -2.4254 -1.0926 10
11 H 0.0011 3.7318 0.8328 11
12 H -0.8761 2.3240 1.4173 12
13 H 0.8789 2.3240 1.4161 13
14 H -0.0011 -3.7318 0.8328 14
15 H 0.8761 -2.3240 1.4173 15
16 H -0.8789 -2.3240 1.4161 16