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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
B97D3/aug-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 |
0.1880 |
|
0.1880 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4047 |
|
1.4047 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2883 |
-0.6158 |
|
-0.6158 |
1.1726 |
0.5336 |
| C4 |
0.0000 |
-1.2883 |
-0.6158 |
|
-0.6158 |
-1.1726 |
-0.5336 |
| H5 |
0.0681 |
2.1502 |
0.0489 |
|
0.0489 |
1.9289 |
0.9526 |
| H6 |
-0.0681 |
-2.1502 |
0.0489 |
|
0.0489 |
-1.9289 |
-0.9526 |
| H7 |
0.8344 |
1.2957 |
-1.3268 |
|
-1.3268 |
0.8338 |
1.2961 |
| H8 |
-0.9196 |
1.3537 |
-1.2100 |
|
-1.2100 |
1.6130 |
-0.2764 |
| H9 |
-0.8344 |
-1.2957 |
-1.3268 |
|
-1.3268 |
-0.8338 |
-1.2961 |
| H10 |
0.9196 |
-1.3537 |
-1.2100 |
|
-1.2100 |
-1.6130 |
0.2764 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2167 |
1.5185 |
1.5185 |
2.1558 |
2.1558 |
2.1609 |
2.1524 |
2.1609 |
2.1524 |
| O2 |
1.2167 |
| 2.3963 |
2.3963 |
2.5429 |
2.5429 |
3.1362 |
3.0846 |
3.1362 |
3.0846 |
| C3 |
1.5185 |
2.3963 |
| 2.5767 |
1.0906 |
3.5029 |
1.0962 |
1.0968 |
2.8069 |
2.8599 |
| C4 |
1.5185 |
2.3963 |
2.5767 |
| 3.5029 |
1.0906 |
2.8069 |
2.8599 |
1.0962 |
1.0968 |
| H5 |
2.1558 |
2.5429 |
1.0906 |
3.5029 |
| 4.3026 |
1.7916 |
1.7874 |
3.8186 |
3.8194 |
| H6 |
2.1558 |
2.5429 |
3.5029 |
1.0906 |
4.3026 |
| 3.8186 |
3.8194 |
1.7916 |
1.7874 |
| H7 |
2.1609 |
3.1362 |
1.0962 |
2.8069 |
1.7916 |
3.8186 |
| 1.7589 |
3.0822 |
2.6533 |
| H8 |
2.1524 |
3.0846 |
1.0968 |
2.8599 |
1.7874 |
3.8194 |
1.7589 |
| 2.6533 |
3.2731 |
| H9 |
2.1609 |
3.1362 |
2.8069 |
1.0962 |
3.8186 |
1.7916 |
3.0822 |
2.6533 |
| 1.7589 |
| H10 |
2.1524 |
3.0846 |
2.8599 |
1.0968 |
3.8194 |
1.7874 |
2.6533 |
3.2731 |
1.7589 |
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Maximum atom distance is 4.3026Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.961 |
|
O2 |
C1 |
C4 |
121.961 |
|
C3 |
C1 |
C4 |
116.078 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.358 |
|
C1 |
C3 |
H7 |
110.425 |
|
C1 |
C3 |
H8 |
109.714 |
|
C1 |
C4 |
H6 |
110.358 |
|
C1 |
C4 |
H9 |
110.425 |
|
C1 |
C4 |
H10 |
109.714 |
|
H5 |
C3 |
H7 |
110.025 |
|
H5 |
C3 |
H8 |
109.600 |
|
H6 |
C4 |
H9 |
110.025 |
|
H6 |
C4 |
H10 |
109.600 |
|
H7 |
C3 |
H8 |
106.645 |
|
H9 |
C4 |
H10 |
106.645 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.