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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 C5H12O (3-Pentanol)
1A C1
1910171554
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 INChIKey=AQIXEPGDORPWBJ-UHFFFAOYSA-N
B3LYPultrafine_cp_opt/6-31+G**
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.