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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 HCONHCH3 (N-methylformamide)
Species Name Level
HCONHCH3 N-methylformamide HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.2864 -0.7562 0.0000 1
2 O 1.3887 -1.2166 0.0000 2
3 N 0.0000 0.5605 0.0000 3
4 C -1.3269 1.1268 0.0000 4
5 H -0.6057 -1.3849 0.0000 5
6 H 0.7876 1.1716 0.0000 6
7 H -2.0558 0.3267 0.0000 7
8 H -1.4964 1.7359 0.8810 8
9 H -1.4964 1.7359 -0.8810 9