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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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
Species Name Level
CH2ClCHCHCH3 2-Butene, 1-chloro- HF/6-31G*
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bute2cl1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.7753 0.8159 0.1257 1
2 C 0.5241 0.1499 0.4431 2
3 C 1.5984 0.2492 -0.3167 3
4 C 2.9280 -0.3801 -0.0163 4
5 Cl -2.1024 -0.3899 -0.1085 5
6 H -1.1096 1.4522 0.9309 6
7 H -0.7219 1.3918 -0.7844 7
8 H 0.5510 -0.4242 1.3545 8
9 H 1.5422 0.8207 -1.2308 9
10 H 2.9025 -0.9398 0.9115 10
11 H 3.2206 -1.0572 -0.8141 11
12 H 3.7048 0.3757 0.0627 12