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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)
1A C2
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1844 |
|
0.1730 |
-0.0639 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3953 |
|
1.3089 |
-0.4835 |
0.0000 |
| C3 |
0.0000 |
1.2892 |
-0.6124 |
|
-1.0211 |
-0.9971 |
0.0000 |
| C4 |
0.0000 |
-1.2892 |
-0.6124 |
|
-0.1278 |
1.4215 |
-0.0000 |
| H5 |
0.1360 |
2.1392 |
0.0529 |
|
-0.6916 |
-2.0250 |
0.1360 |
| H6 |
-0.1360 |
-2.1392 |
0.0529 |
|
0.7909 |
1.9884 |
-0.1360 |
| H7 |
0.7861 |
1.2789 |
-1.3717 |
|
-1.7299 |
-0.7244 |
0.7861 |
| H8 |
-0.9518 |
1.3945 |
-1.1416 |
|
-1.5541 |
-0.9125 |
-0.9518 |
| H9 |
-0.7861 |
-1.2789 |
-1.3717 |
|
-0.8436 |
1.6750 |
-0.7861 |
| H10 |
0.9518 |
-1.3945 |
-1.1416 |
|
-0.5877 |
1.7037 |
0.9518 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2109 |
1.5155 |
1.5155 |
2.1476 |
2.1476 |
2.1622 |
2.1469 |
2.1622 |
2.1469 |
| O2 |
1.2109 |
| 2.3859 |
2.3859 |
2.5292 |
2.5292 |
3.1480 |
3.0474 |
3.1480 |
3.0474 |
| C3 |
1.5155 |
2.3859 |
| 2.5783 |
1.0880 |
3.4950 |
1.0930 |
1.0941 |
2.7910 |
2.8962 |
| C4 |
1.5155 |
2.3859 |
2.5783 |
| 3.4950 |
1.0880 |
2.7910 |
2.8962 |
1.0930 |
1.0941 |
| H5 |
2.1476 |
2.5292 |
1.0880 |
3.4950 |
| 4.2871 |
1.7867 |
1.7790 |
3.8162 |
3.8183 |
| H6 |
2.1476 |
2.5292 |
3.4950 |
1.0880 |
4.2871 |
| 3.8162 |
3.8183 |
1.7867 |
1.7790 |
| H7 |
2.1622 |
3.1480 |
1.0930 |
2.7910 |
1.7867 |
3.8162 |
| 1.7568 |
3.0024 |
2.6884 |
| H8 |
2.1469 |
3.0474 |
1.0941 |
2.8962 |
1.7790 |
3.8183 |
1.7568 |
| 2.6884 |
3.3767 |
| H9 |
2.1622 |
3.1480 |
2.7910 |
1.0930 |
3.8162 |
1.7867 |
3.0024 |
2.6884 |
| 1.7568 |
| H10 |
2.1469 |
3.0474 |
2.8962 |
1.0941 |
3.8183 |
1.7790 |
2.6884 |
3.3767 |
1.7568 |
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Maximum atom distance is 4.2871Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.720 |
|
O2 |
C1 |
C4 |
121.720 |
|
C3 |
C1 |
C4 |
116.560 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.066 |
|
C1 |
C3 |
H7 |
110.935 |
|
C1 |
C3 |
H8 |
109.648 |
|
C1 |
C4 |
H6 |
110.066 |
|
C1 |
C4 |
H9 |
110.935 |
|
C1 |
C4 |
H10 |
109.648 |
|
H5 |
C3 |
H7 |
110.014 |
|
H5 |
C3 |
H8 |
109.227 |
|
H6 |
C4 |
H9 |
110.014 |
|
H6 |
C4 |
H10 |
109.227 |
|
H7 |
C3 |
H8 |
106.885 |
|
H9 |
C4 |
H10 |
106.885 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.