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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H12S (1-Propanethiol, 2,2-dimethyl-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3 INChIKey=LSUXMVNABVPWMF-UHFFFAOYSA-N
BLYP/6-311+G(3df,2p)
Point group is not available
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
Atom - Atom Distances (Å)
Maximum atom distance is 0.0000Å
between atoms and .
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.