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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 C4H10O (Methyl propyl ether)
Species Name Level
C4H10O Methyl propyl ether HF/6-31G*
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meopr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -2.3224 0.6311 0.0000 1
2 O -1.2578 -0.2638 0.0000 2
3 C 0.0000 0.3415 0.0000 3
4 C 1.0640 -0.7418 0.0000 4
5 C 2.4806 -0.1685 0.0000 5
6 H -3.2364 0.0530 0.0000 6
7 H -2.3096 1.2681 0.8829 7
8 H -2.3096 1.2681 -0.8829 8
9 H 0.1091 0.9798 0.8778 9
10 H 0.1091 0.9798 -0.8778 10
11 H 0.9147 -1.3718 -0.8715 11
12 H 0.9147 -1.3718 0.8715 12
13 H 2.6587 0.4467 0.8775 13
14 H 2.6587 0.4467 -0.8775 14
15 H 3.2197 -0.9626 0.0000 15