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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 CH3NO2 (Methane, nitro-)
Species Name Level
CH3NO2 Methane, nitro- HF/6-31G*
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ch3no2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0009 -1.3037 0.0000 1
2 N -0.0114 0.1747 0.0000 2
3 H 1.0392 -1.6028 0.0000 3
4 H -0.4901 -1.6398 0.8968 4
5 H -0.4901 -1.6398 -0.8968 5
6 O 0.0009 0.7177 -1.0606 6
7 O 0.0009 0.7177 1.0606 7