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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 NH2COOH2+ (Carbamic acid, O-protonated)
Species Name Level
NH2COOH2+ Carbamic acid, O-protonated HF/6-31G*
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nh2cooh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0090 0.0000 1
2 O 1.2591 -0.2262 0.0000 2
3 N -0.9243 -0.9005 0.0000 3
4 O -0.3617 1.2310 0.0000 4
5 H -0.7244 -1.8794 0.0000 5
6 H -1.8860 -0.6194 0.0000 6
7 H 0.3684 1.8518 0.0000 7
8 H 1.5323 -1.1419 0.0000 8