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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 C4H10O (1-Butanol)
Species Name Level
C4H10O 1-Butanol HF/6-31G*
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butanol1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.3594 -0.3333 0.0000 1
2 C 0.0000 0.3432 0.0000 2
3 C -1.1610 -0.6522 0.0000 3
4 C -2.5268 0.0333 0.0000 4
5 O 2.3466 0.6654 0.0000 5
6 H 1.4586 -0.9704 0.8779 6
7 H 1.4586 -0.9704 -0.8779 7
8 H -0.0617 0.9891 0.8717 8
9 H -0.0617 0.9891 -0.8717 9
10 H -1.0850 -1.3006 0.8706 10
11 H -1.0850 -1.3006 -0.8706 11
12 H -3.3316 -0.6951 0.0000 12
13 H -2.6493 0.6625 0.8769 13
14 H -2.6493 0.6625 -0.8769 14
15 H 3.2042 0.2648 0.0000 15