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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 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
PBEPBEultrafine/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1847 |
|
0.0000 |
0.1847 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4041 |
|
0.0000 |
1.4041 |
0.0000 |
| C3 |
0.0000 |
1.2890 |
-0.6145 |
|
1.2890 |
-0.6145 |
-0.0000 |
| C4 |
0.0000 |
-1.2890 |
-0.6145 |
|
-1.2890 |
-0.6145 |
0.0000 |
| H5 |
-0.0015 |
2.1510 |
0.0605 |
|
2.1510 |
0.0605 |
-0.0015 |
| H6 |
0.0015 |
-2.1510 |
0.0605 |
|
-2.1510 |
0.0605 |
0.0015 |
| H7 |
0.8829 |
1.3317 |
-1.2704 |
|
1.3318 |
-1.2704 |
0.8829 |
| H8 |
-0.8809 |
1.3305 |
-1.2731 |
|
1.3305 |
-1.2731 |
-0.8810 |
| H9 |
-0.8829 |
-1.3317 |
-1.2704 |
|
-1.3318 |
-1.2704 |
-0.8829 |
| H10 |
0.8809 |
-1.3305 |
-1.2731 |
|
-1.3305 |
-1.2731 |
0.8810 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2194 |
1.5167 |
1.5167 |
2.1546 |
2.1546 |
2.1611 |
2.1614 |
2.1611 |
2.1614 |
| O2 |
1.2194 |
| 2.3951 |
2.3951 |
2.5362 |
2.5362 |
3.1155 |
3.1167 |
3.1155 |
3.1167 |
| C3 |
1.5167 |
2.3951 |
| 2.5781 |
1.0948 |
3.5056 |
1.1007 |
1.1007 |
2.8422 |
2.8411 |
| C4 |
1.5167 |
2.3951 |
2.5781 |
| 3.5056 |
1.0948 |
2.8422 |
2.8411 |
1.1007 |
1.1007 |
| H5 |
2.1546 |
2.5362 |
1.0948 |
3.5056 |
| 4.3020 |
1.7957 |
1.7959 |
3.8312 |
3.8312 |
| H6 |
2.1546 |
2.5362 |
3.5056 |
1.0948 |
4.3020 |
| 3.8312 |
3.8312 |
1.7957 |
1.7959 |
| H7 |
2.1611 |
3.1155 |
1.1007 |
2.8422 |
1.7957 |
3.8312 |
| 1.7639 |
3.1957 |
2.6623 |
| H8 |
2.1614 |
3.1167 |
1.1007 |
2.8411 |
1.7959 |
3.8312 |
1.7639 |
| 2.6623 |
3.1915 |
| H9 |
2.1611 |
3.1155 |
2.8422 |
1.1007 |
3.8312 |
1.7957 |
3.1957 |
2.6623 |
| 1.7639 |
| H10 |
2.1614 |
3.1167 |
2.8411 |
1.1007 |
3.8312 |
1.7959 |
2.6623 |
3.1915 |
1.7639 |
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Maximum atom distance is 4.3020Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.800 |
|
O2 |
C1 |
C4 |
121.800 |
|
C3 |
C1 |
C4 |
116.400 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.136 |
|
C1 |
C3 |
H7 |
110.303 |
|
C1 |
C3 |
H8 |
110.325 |
|
C1 |
C4 |
H6 |
110.136 |
|
C1 |
C4 |
H9 |
110.303 |
|
C1 |
C4 |
H10 |
110.325 |
|
H5 |
C3 |
H7 |
109.749 |
|
H5 |
C3 |
H8 |
109.764 |
|
H6 |
C4 |
H9 |
109.749 |
|
H6 |
C4 |
H10 |
109.764 |
|
H7 |
C3 |
H8 |
106.499 |
|
H9 |
C4 |
H10 |
106.499 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.