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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 55
Choose the bonds for HN=C=C(CN)2 (Dicyanoketenimine)
Species Name Level
HN=C=C(CN)2 Dicyanoketenimine HF/6-31G*
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c4hn3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0013 -0.0553 0.0000 1
2 C 0.0013 1.2737 0.0000 2
3 N 0.0938 2.4557 0.0000 3
4 C 0.0013 -0.7627 1.2469 4
5 C 0.0013 -0.7627 -1.2469 5
6 N 0.0013 -1.3151 2.2392 6
7 N 0.0013 -1.3151 -2.2392 7
8 H -0.7040 3.0641 0.0000 8