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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/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1711 |
|
0.1711 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4283 |
|
1.4283 |
0.0001 |
0.0000 |
| C3 |
0.0000 |
1.3097 |
-0.6235 |
|
-0.6235 |
-0.0000 |
1.3097 |
| C4 |
0.0000 |
-1.3097 |
-0.6235 |
|
-0.6235 |
-0.0000 |
-1.3097 |
| H5 |
0.0004 |
2.1597 |
0.0636 |
|
0.0636 |
0.0004 |
2.1597 |
| H6 |
-0.0004 |
-2.1597 |
0.0636 |
|
0.0636 |
-0.0004 |
-2.1597 |
| H7 |
0.8838 |
1.3637 |
-1.2748 |
|
-1.2749 |
0.8838 |
1.3637 |
| H8 |
-0.8844 |
1.3641 |
-1.2741 |
|
-1.2741 |
-0.8844 |
1.3641 |
| H9 |
-0.8838 |
-1.3637 |
-1.2748 |
|
-1.2748 |
-0.8839 |
-1.3637 |
| H10 |
0.8844 |
-1.3641 |
-1.2741 |
|
-1.2741 |
0.8843 |
-1.3641 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2572 |
1.5319 |
1.5319 |
2.1624 |
2.1624 |
2.1752 |
2.1751 |
2.1752 |
2.1751 |
| O2 |
1.2572 |
| 2.4342 |
2.4342 |
2.5548 |
2.5548 |
3.1540 |
3.1537 |
3.1540 |
3.1537 |
| C3 |
1.5319 |
2.4342 |
| 2.6193 |
1.0930 |
3.5367 |
1.0992 |
1.0992 |
2.8900 |
2.8904 |
| C4 |
1.5319 |
2.4342 |
2.6193 |
| 3.5367 |
1.0930 |
2.8900 |
2.8904 |
1.0992 |
1.0992 |
| H5 |
2.1624 |
2.5548 |
1.0930 |
3.5367 |
| 4.3194 |
1.7903 |
1.7903 |
3.8713 |
3.8714 |
| H6 |
2.1624 |
2.5548 |
3.5367 |
1.0930 |
4.3194 |
| 3.8713 |
3.8714 |
1.7903 |
1.7903 |
| H7 |
2.1752 |
3.1540 |
1.0992 |
2.8900 |
1.7903 |
3.8713 |
| 1.7682 |
3.2501 |
2.7277 |
| H8 |
2.1751 |
3.1537 |
1.0992 |
2.8904 |
1.7903 |
3.8714 |
1.7682 |
| 2.7277 |
3.2513 |
| H9 |
2.1752 |
3.1540 |
2.8900 |
1.0992 |
3.8713 |
1.7903 |
3.2501 |
2.7277 |
| 1.7682 |
| H10 |
2.1751 |
3.1537 |
2.8904 |
1.0992 |
3.8714 |
1.7903 |
2.7277 |
3.2513 |
1.7682 |
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Maximum atom distance is 4.3194Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.246 |
|
O2 |
C1 |
C4 |
121.246 |
|
C3 |
C1 |
C4 |
117.508 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.805 |
|
C1 |
C3 |
H7 |
110.448 |
|
C1 |
C3 |
H8 |
110.445 |
|
C1 |
C4 |
H6 |
109.805 |
|
C1 |
C4 |
H9 |
110.448 |
|
C1 |
C4 |
H10 |
110.445 |
|
H5 |
C3 |
H7 |
109.508 |
|
H5 |
C3 |
H8 |
109.505 |
|
H6 |
C4 |
H9 |
109.508 |
|
H6 |
C4 |
H10 |
109.505 |
|
H7 |
C3 |
H8 |
107.084 |
|
H9 |
C4 |
H10 |
107.084 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.