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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
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1816 |
|
0.1816 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3968 |
|
1.3968 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2893 |
-0.6134 |
|
-0.6134 |
-0.0000 |
1.2893 |
| C4 |
0.0000 |
-1.2893 |
-0.6134 |
|
-0.6134 |
-0.0000 |
-1.2893 |
| H5 |
0.0000 |
2.1380 |
0.0713 |
|
0.0713 |
0.0000 |
2.1380 |
| H6 |
0.0000 |
-2.1380 |
0.0713 |
|
0.0713 |
0.0000 |
-2.1380 |
| H7 |
0.8821 |
1.3358 |
-1.2614 |
|
-1.2614 |
0.8821 |
1.3358 |
| H8 |
-0.8821 |
1.3358 |
-1.2614 |
|
-1.2614 |
-0.8821 |
1.3358 |
| H9 |
-0.8821 |
-1.3358 |
-1.2614 |
|
-1.2614 |
-0.8821 |
-1.3358 |
| H10 |
0.8821 |
-1.3358 |
-1.2614 |
|
-1.2614 |
0.8821 |
-1.3358 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2152 |
1.5147 |
1.5147 |
2.1409 |
2.1409 |
2.1552 |
2.1552 |
2.1552 |
2.1552 |
| O2 |
1.2152 |
| 2.3882 |
2.3882 |
2.5155 |
2.5155 |
3.1030 |
3.1030 |
3.1030 |
3.1030 |
| C3 |
1.5147 |
2.3882 |
| 2.5786 |
1.0905 |
3.4951 |
1.0955 |
1.0955 |
2.8442 |
2.8442 |
| C4 |
1.5147 |
2.3882 |
2.5786 |
| 3.4951 |
1.0905 |
2.8442 |
2.8442 |
1.0955 |
1.0955 |
| H5 |
2.1409 |
2.5155 |
1.0905 |
3.4951 |
| 4.2760 |
1.7882 |
1.7882 |
3.8239 |
3.8239 |
| H6 |
2.1409 |
2.5155 |
3.4951 |
1.0905 |
4.2760 |
| 3.8239 |
3.8239 |
1.7882 |
1.7882 |
| H7 |
2.1552 |
3.1030 |
1.0955 |
2.8442 |
1.7882 |
3.8239 |
| 1.7642 |
3.2016 |
2.6717 |
| H8 |
2.1552 |
3.1030 |
1.0955 |
2.8442 |
1.7882 |
3.8239 |
1.7642 |
| 2.6717 |
3.2016 |
| H9 |
2.1552 |
3.1030 |
2.8442 |
1.0955 |
3.8239 |
1.7882 |
3.2016 |
2.6717 |
| 1.7642 |
| H10 |
2.1552 |
3.1030 |
2.8442 |
1.0955 |
3.8239 |
1.7882 |
2.6717 |
3.2016 |
1.7642 |
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Maximum atom distance is 4.2760Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.658 |
|
O2 |
C1 |
C4 |
121.658 |
|
C3 |
C1 |
C4 |
116.683 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.444 |
|
C1 |
C3 |
H7 |
110.279 |
|
C1 |
C3 |
H8 |
110.279 |
|
C1 |
C4 |
H6 |
109.444 |
|
C1 |
C4 |
H9 |
110.279 |
|
C1 |
C4 |
H10 |
110.279 |
|
H5 |
C3 |
H7 |
109.776 |
|
H5 |
C3 |
H8 |
109.776 |
|
H6 |
C4 |
H9 |
109.776 |
|
H6 |
C4 |
H10 |
109.776 |
|
H7 |
C3 |
H8 |
107.260 |
|
H9 |
C4 |
H10 |
107.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.