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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 H2CONH2+ (protonated formamide)
Species Name Level
H2CONH2+ protonated formamide HF/6-31G*
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h2conh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4316 0.0000 1
2 O -1.1815 -0.0343 0.0000 2
3 N 1.0858 -0.2551 0.0000 3
4 H 0.0554 1.5041 0.0000 4
5 H 1.1064 -1.2581 0.0000 5
6 H 1.9734 0.2104 0.0000 6
7 H -1.2839 -0.9861 0.0000 7