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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 55
Choose the bonds for CH2NH2+ (methyleneamine cation)
Species Name Level
CH2NH2+ methyleneamine cation HF/6-31G*
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ch2nh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.6684 1
2 N 0.0000 0.0000 0.5949 2
3 H 0.0000 0.9323 -1.2028 3
4 H 0.0000 -0.9323 -1.2028 4
5 H 0.0000 0.8540 1.1259 5
6 H 0.0000 -0.8540 1.1259 6