|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H10O (2-Butanone, 3-methyl-)
1A C1
1910171554
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 INChIKey=SYBYTAAJFKOIEJ-UHFFFAOYSA-N
B2PLYP=FULL/3-21G*
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.