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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 NC4H12+ (tetramethyl ammonium cation)
Species Name Level
NC4H12+ tetramethyl ammonium cation HF/6-31G*
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nc4h12q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 0.0000 1
2 C 0.8636 0.8636 0.8636 2
3 C -0.8636 -0.8636 0.8636 3
4 C -0.8636 0.8636 -0.8636 4
5 C 0.8636 -0.8636 -0.8636 5
6 H 1.4834 0.2337 1.4834 6
7 H 1.4834 1.4834 0.2337 7
8 H 0.2337 1.4834 1.4834 8
9 H -1.4834 -1.4834 0.2337 9
10 H -0.2337 -1.4834 1.4834 10
11 H -1.4834 -0.2337 1.4834 11
12 H -1.4834 0.2337 -1.4834 12
13 H -1.4834 1.4834 -0.2337 13
14 H -0.2337 1.4834 -1.4834 14
15 H 1.4834 -1.4834 -0.2337 15
16 H 0.2337 -1.4834 -1.4834 16
17 H 1.4834 -0.2337 -1.4834 17