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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3COCH3 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
B3LYP/SDD
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1753 |
|
0.0000 |
0.1753 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4244 |
|
0.0000 |
1.4244 |
0.0000 |
| C3 |
0.0000 |
1.2979 |
-0.6226 |
|
1.2979 |
-0.6226 |
0.0019 |
| C4 |
0.0000 |
-1.2979 |
-0.6226 |
|
-1.2979 |
-0.6226 |
-0.0019 |
| H5 |
0.1905 |
2.1478 |
0.0380 |
|
2.1475 |
0.0380 |
0.1936 |
| H6 |
-0.1905 |
-2.1478 |
0.0380 |
|
-2.1475 |
0.0380 |
-0.1936 |
| H7 |
0.7530 |
1.2686 |
-1.4209 |
|
1.2674 |
-1.4209 |
0.7549 |
| H8 |
-0.9786 |
1.4347 |
-1.1050 |
|
1.4361 |
-1.1050 |
-0.9765 |
| H9 |
-0.7530 |
-1.2686 |
-1.4209 |
|
-1.2674 |
-1.4209 |
-0.7549 |
| H10 |
0.9786 |
-1.4347 |
-1.1050 |
|
-1.4361 |
-1.1050 |
0.9765 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2491 |
1.5235 |
1.5235 |
2.1606 |
2.1606 |
2.1735 |
2.1576 |
2.1735 |
2.1576 |
| O2 |
1.2491 |
| 2.4238 |
2.4238 |
2.5635 |
2.5635 |
3.2050 |
3.0682 |
3.2050 |
3.0682 |
| C3 |
1.5235 |
2.4238 |
| 2.5957 |
1.0932 |
3.5136 |
1.0978 |
1.0996 |
2.7912 |
2.9423 |
| C4 |
1.5235 |
2.4238 |
2.5957 |
| 3.5136 |
1.0932 |
2.7912 |
2.9423 |
1.0978 |
1.0996 |
| H5 |
2.1606 |
2.5635 |
1.0932 |
3.5136 |
| 4.3125 |
1.7939 |
1.7838 |
3.8328 |
3.8421 |
| H6 |
2.1606 |
2.5635 |
3.5136 |
1.0932 |
4.3125 |
| 3.8328 |
3.8421 |
1.7939 |
1.7838 |
| H7 |
2.1735 |
3.2050 |
1.0978 |
2.7912 |
1.7939 |
3.8328 |
| 1.7681 |
2.9505 |
2.7309 |
| H8 |
2.1576 |
3.0682 |
1.0996 |
2.9423 |
1.7838 |
3.8421 |
1.7681 |
| 2.7309 |
3.4733 |
| H9 |
2.1735 |
3.2050 |
2.7912 |
1.0978 |
3.8328 |
1.7939 |
2.9505 |
2.7309 |
| 1.7681 |
| H10 |
2.1576 |
3.0682 |
2.9423 |
1.0996 |
3.8421 |
1.7838 |
2.7309 |
3.4733 |
1.7681 |
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Maximum atom distance is 4.3125Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.584 |
|
O2 |
C1 |
C4 |
121.584 |
|
C3 |
C1 |
C4 |
116.832 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.230 |
|
C1 |
C3 |
H7 |
110.984 |
|
C1 |
C3 |
H8 |
109.617 |
|
C1 |
C4 |
H6 |
110.230 |
|
C1 |
C4 |
H9 |
110.984 |
|
C1 |
C4 |
H10 |
109.617 |
|
H5 |
C3 |
H7 |
109.918 |
|
H5 |
C3 |
H8 |
108.871 |
|
H6 |
C4 |
H9 |
109.918 |
|
H6 |
C4 |
H10 |
108.871 |
|
H7 |
C3 |
H8 |
107.147 |
|
H9 |
C4 |
H10 |
107.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.