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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 CH3CH(CH3)CN (Propanenitrile, 2-methyl-)
Species Name Level
CH3CH(CH3)CN Propanenitrile, 2-methyl- HF/6-31G*
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c4h7n.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.3951 -2.1661 0.0000 1
2 C 0.0293 -1.0911 0.0000 2
3 C -0.4389 0.3118 0.0000 3
4 C 0.0293 1.0261 1.2746 4
5 C 0.0293 1.0261 -1.2746 5
6 H -1.5234 0.2702 0.0000 6
7 H -0.3575 2.0392 1.2873 7
8 H -0.3221 0.5151 2.1631 8
9 H 1.1117 1.0735 1.3146 9
10 H -0.3575 2.0392 -1.2873 10
11 H -0.3221 0.5151 -2.1631 11
12 H 1.1117 1.0735 -1.3146 12