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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
PBEPBE/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1849 |
|
0.0000 |
0.1849 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4044 |
|
0.0000 |
1.4044 |
0.0000 |
| C3 |
0.0000 |
1.2894 |
-0.6149 |
|
1.2894 |
-0.6149 |
-0.0000 |
| C4 |
0.0000 |
-1.2894 |
-0.6149 |
|
-1.2894 |
-0.6149 |
0.0000 |
| H5 |
0.0014 |
2.1501 |
0.0616 |
|
2.1501 |
0.0616 |
0.0014 |
| H6 |
-0.0014 |
-2.1501 |
0.0616 |
|
-2.1501 |
0.0616 |
-0.0014 |
| H7 |
0.8813 |
1.3317 |
-1.2730 |
|
1.3317 |
-1.2730 |
0.8813 |
| H8 |
-0.8826 |
1.3330 |
-1.2712 |
|
1.3330 |
-1.2712 |
-0.8826 |
| H9 |
-0.8813 |
-1.3317 |
-1.2730 |
|
-1.3317 |
-1.2730 |
-0.8813 |
| H10 |
0.8826 |
-1.3330 |
-1.2712 |
|
-1.3330 |
-1.2712 |
0.8826 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2195 |
1.5173 |
1.5173 |
2.1537 |
2.1537 |
2.1623 |
2.1624 |
2.1623 |
2.1624 |
| O2 |
1.2195 |
| 2.3958 |
2.3958 |
2.5350 |
2.5350 |
3.1175 |
3.1168 |
3.1175 |
3.1168 |
| C3 |
1.5173 |
2.3958 |
| 2.5787 |
1.0948 |
3.5054 |
1.1008 |
1.1007 |
2.8425 |
2.8436 |
| C4 |
1.5173 |
2.3958 |
2.5787 |
| 3.5054 |
1.0948 |
2.8425 |
2.8436 |
1.1008 |
1.1007 |
| H5 |
2.1537 |
2.5350 |
1.0948 |
3.5054 |
| 4.3003 |
1.7959 |
1.7960 |
3.8319 |
3.8321 |
| H6 |
2.1537 |
2.5350 |
3.5054 |
1.0948 |
4.3003 |
| 3.8319 |
3.8321 |
1.7959 |
1.7960 |
| H7 |
2.1623 |
3.1175 |
1.1008 |
2.8425 |
1.7959 |
3.8319 |
| 1.7640 |
3.1939 |
2.6647 |
| H8 |
2.1624 |
3.1168 |
1.1007 |
2.8436 |
1.7960 |
3.8321 |
1.7640 |
| 2.6647 |
3.1974 |
| H9 |
2.1623 |
3.1175 |
2.8425 |
1.1008 |
3.8319 |
1.7959 |
3.1939 |
2.6647 |
| 1.7640 |
| H10 |
2.1624 |
3.1168 |
2.8436 |
1.1007 |
3.8321 |
1.7960 |
2.6647 |
3.1974 |
1.7640 |
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Maximum atom distance is 4.3003Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.812 |
|
O2 |
C1 |
C4 |
121.812 |
|
C3 |
C1 |
C4 |
116.376 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.024 |
|
C1 |
C3 |
H7 |
110.356 |
|
C1 |
C3 |
H8 |
110.362 |
|
C1 |
C4 |
H6 |
110.024 |
|
C1 |
C4 |
H9 |
110.356 |
|
C1 |
C4 |
H10 |
110.362 |
|
H5 |
C3 |
H7 |
109.763 |
|
H5 |
C3 |
H8 |
109.773 |
|
H6 |
C4 |
H9 |
109.763 |
|
H6 |
C4 |
H10 |
109.773 |
|
H7 |
C3 |
H8 |
106.502 |
|
H9 |
C4 |
H10 |
106.502 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.