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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 C5H10O (2-methylbutyraldehyde)
Species Name Level
C5H10O 2-methylbutyraldehyde HF/6-31G*
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2meba.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.3751 -0.6977 0.2119 1
2 C -0.0888 0.0788 0.3986 2
3 C 1.0539 -0.6800 -0.3046 3
4 C 2.4495 -0.1440 0.0145 4
5 C -0.2430 1.5292 -0.0525 5
6 O -2.3788 -0.2620 -0.2511 6
7 H -1.3319 -1.7430 0.5419 7
8 H 0.1134 0.0525 1.4711 8
9 H 1.0114 -1.7281 -0.0160 9
10 H 0.8891 -0.6511 -1.3793 10
11 H 3.2090 -0.7612 -0.4542 11
12 H 2.5859 0.8698 -0.3444 12
13 H 2.6342 -0.1475 1.0850 13
14 H -0.4112 1.5844 -1.1225 14
15 H -1.0905 1.9949 0.4351 15
16 H 0.6421 2.1077 0.1848 16