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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 C(CH3)3SH (2-Propanethiol, 2-methyl-)
Species Name Level
C(CH3)3SH 2-Propanethiol, 2-methyl- HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3430 -0.0075 0.0000 1
2 S -1.5014 0.0888 0.0000 2
3 C 0.8348 1.4445 0.0000 3
4 C 0.8348 -0.7304 1.2575 4
5 C 0.8348 -0.7304 -1.2575 5
6 H -1.7542 -1.2153 0.0000 6
7 H 1.9206 1.4618 0.0000 7
8 H 0.4902 1.9778 -0.8792 8
9 H 0.4902 1.9778 0.8792 9
10 H 1.9216 -0.7545 1.2707 10
11 H 1.9216 -0.7545 -1.2707 11
12 H 0.4932 -0.2297 2.1556 12
13 H 0.4809 -1.7557 1.2876 13
14 H 0.4932 -0.2297 -2.1556 14
15 H 0.4809 -1.7557 -1.2876 15