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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 53
Choose the bonds for C3H6O3 (1,3,5-Trioxane)
Species Name Level
C3H6O3 1,3,5-Trioxane HF/6-31G*
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trioxane.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 1.3254 0.1687 1
2 C -1.1478 -0.6627 0.1687 2
3 C 1.1478 -0.6627 0.1687 3
4 O -1.1443 0.6607 -0.2482 4
5 O 1.1443 0.6607 -0.2482 5
6 O 0.0000 -1.3213 -0.2482 6
7 H 0.0000 2.3021 -0.2832 7
8 H 0.0000 1.4119 1.2562 8
9 H -1.9936 -1.1510 -0.2832 9
10 H -1.2227 -0.7059 1.2562 10
11 H 1.9936 -1.1510 -0.2832 11
12 H 1.2227 -0.7059 1.2562 12