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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 CH2CHNH (vinylazine)
Species Name Level
CH2CHNH vinylazine HF/6-31G*
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ch2chnh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4542 0.0000 1
2 C 1.1307 -0.3677 0.0000 2
3 N -1.2566 0.0447 0.0000 3
4 H 0.1439 1.5226 0.0000 4
5 H 2.1203 0.0490 0.0000 5
6 H 1.0391 -1.4399 0.0000 6
7 H -1.2916 -0.9637 0.0000 7