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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CH2NH (Methanimine)
Species Name Level
CH2NH Methanimine HF/6-31G*
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ch3n.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0554 0.5768 0.0000 1
2 N 0.0554 -0.6737 0.0000 2
3 H -0.8360 1.1936 0.0000 3
4 H 0.9972 1.1043 0.0000 4
5 H -0.8808 -1.0425 0.0000 5