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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
B97D3/6-31G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.1888 |
|
0.1888 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.4111 |
|
1.4111 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.2930 |
-0.6191 |
|
-0.6191 |
-0.0000 |
1.2930 |
C4 |
0.0000 |
-1.2930 |
-0.6191 |
|
-0.6191 |
-0.0000 |
-1.2930 |
H5 |
-0.0020 |
2.1555 |
0.0541 |
|
0.0541 |
-0.0020 |
2.1555 |
H6 |
0.0020 |
-2.1555 |
0.0541 |
|
0.0541 |
0.0020 |
-2.1555 |
H7 |
0.8835 |
1.3345 |
-1.2733 |
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-1.2733 |
0.8835 |
1.3345 |
H8 |
-0.8811 |
1.3327 |
-1.2766 |
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-1.2766 |
-0.8811 |
1.3327 |
H9 |
-0.8835 |
-1.3345 |
-1.2733 |
|
-1.2732 |
-0.8835 |
-1.3345 |
H10 |
0.8811 |
-1.3327 |
-1.2766 |
|
-1.2766 |
0.8810 |
-1.3327 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.2223 |
1.5247 |
1.5247 |
2.1597 |
2.1597 |
2.1677 |
2.1679 |
2.1677 |
2.1679 |
O2 |
1.2223 |
| 2.4070 |
2.4070 |
2.5471 |
2.5471 |
3.1252 |
3.1266 |
3.1252 |
3.1266 |
C3 |
1.5247 |
2.4070 |
| 2.5861 |
1.0941 |
3.5137 |
1.1000 |
1.1000 |
2.8482 |
2.8466 |
C4 |
1.5247 |
2.4070 |
2.5861 |
| 3.5137 |
1.0941 |
2.8482 |
2.8466 |
1.1000 |
1.1000 |
H5 |
2.1597 |
2.5471 |
1.0941 |
3.5137 |
| 4.3110 |
1.7945 |
1.7945 |
3.8365 |
3.8364 |
H6 |
2.1597 |
2.5471 |
3.5137 |
1.0941 |
4.3110 |
| 3.8365 |
3.8364 |
1.7945 |
1.7945 |
H7 |
2.1677 |
3.1252 |
1.1000 |
2.8482 |
1.7945 |
3.8365 |
| 1.7645 |
3.2008 |
2.6672 |
H8 |
2.1679 |
3.1266 |
1.1000 |
2.8466 |
1.7945 |
3.8364 |
1.7645 |
| 2.6672 |
3.1953 |
H9 |
2.1677 |
3.1252 |
2.8482 |
1.1000 |
3.8365 |
1.7945 |
3.2008 |
2.6672 |
| 1.7645 |
H10 |
2.1679 |
3.1266 |
2.8466 |
1.1000 |
3.8364 |
1.7945 |
2.6672 |
3.1953 |
1.7645 |
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Maximum atom distance is 4.3110Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
C3 |
121.999 |
|
O2 |
C1 |
C4 |
121.999 |
C3 |
C1 |
C4 |
116.003 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H5 |
110.026 |
|
C1 |
C3 |
H7 |
110.305 |
C1 |
C3 |
H8 |
110.322 |
|
C1 |
C4 |
H6 |
110.026 |
C1 |
C4 |
H9 |
110.305 |
|
C1 |
C4 |
H10 |
110.322 |
H5 |
C3 |
H7 |
109.736 |
|
H5 |
C3 |
H8 |
109.746 |
H6 |
C4 |
H9 |
109.736 |
|
H6 |
C4 |
H10 |
109.746 |
H7 |
C3 |
H8 |
106.649 |
|
H9 |
C4 |
H10 |
106.649 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.