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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CH3OCH2CN (Methoxyacetonitrile)
Species Name Level
CH3OCH2CN Methoxyacetonitrile HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.6091 -0.7353 0.1335 1
2 O 1.0511 0.4193 -0.4354 2
3 C -0.0689 0.9097 0.2054 3
4 C -1.2593 0.0338 0.0341 4
5 N -2.1709 -0.6307 -0.0877 5
6 H 2.4914 -0.9712 -0.4419 6
7 H 0.9191 -1.5716 0.0888 7
8 H 1.8922 -0.5604 1.1683 8
9 H -0.2967 1.8735 -0.2264 9
10 H 0.0967 1.0412 1.2710 10