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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)
1A C2
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
B97D3/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1855 |
|
0.1674 |
-0.0799 |
-0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4107 |
|
1.2732 |
-0.6075 |
-0.0000 |
| C3 |
0.0000 |
1.2936 |
-0.6182 |
|
-1.1151 |
-0.9013 |
-0.0000 |
| C4 |
0.0000 |
-1.2936 |
-0.6182 |
|
-0.0009 |
1.4337 |
0.0000 |
| H5 |
0.1358 |
2.1530 |
0.0458 |
|
-0.8859 |
-1.9629 |
0.1358 |
| H6 |
-0.1358 |
-2.1530 |
0.0458 |
|
0.9685 |
1.9234 |
-0.1358 |
| H7 |
0.7895 |
1.2775 |
-1.3838 |
|
-1.7990 |
-0.5571 |
0.7895 |
| H8 |
-0.9577 |
1.3933 |
-1.1521 |
|
-1.6398 |
-0.7614 |
-0.9577 |
| H9 |
-0.7895 |
-1.2775 |
-1.3838 |
|
-0.6987 |
1.7489 |
-0.7895 |
| H10 |
0.9577 |
-1.3933 |
-1.1521 |
|
-0.4397 |
1.7536 |
0.9577 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2252 |
1.5229 |
1.5229 |
2.1618 |
2.1618 |
2.1721 |
2.1558 |
2.1721 |
2.1558 |
| O2 |
1.2252 |
| 2.4063 |
2.4063 |
2.5529 |
2.5529 |
3.1725 |
3.0702 |
3.1725 |
3.0702 |
| C3 |
1.5229 |
2.4063 |
| 2.5872 |
1.0946 |
3.5127 |
1.0998 |
1.1009 |
2.7964 |
2.9020 |
| C4 |
1.5229 |
2.4063 |
2.5872 |
| 3.5127 |
1.0946 |
2.7964 |
2.9020 |
1.0998 |
1.1009 |
| H5 |
2.1618 |
2.5529 |
1.0946 |
3.5127 |
| 4.3147 |
1.7993 |
1.7910 |
3.8300 |
3.8323 |
| H6 |
2.1618 |
2.5529 |
3.5127 |
1.0946 |
4.3147 |
| 3.8300 |
3.8323 |
1.7993 |
1.7910 |
| H7 |
2.1721 |
3.1725 |
1.0998 |
2.7964 |
1.7993 |
3.8300 |
| 1.7663 |
3.0036 |
2.6861 |
| H8 |
2.1558 |
3.0702 |
1.1009 |
2.9020 |
1.7910 |
3.8323 |
1.7663 |
| 2.6861 |
3.3814 |
| H9 |
2.1721 |
3.1725 |
2.7964 |
1.0998 |
3.8300 |
1.7993 |
3.0036 |
2.6861 |
| 1.7663 |
| H10 |
2.1558 |
3.0702 |
2.9020 |
1.1009 |
3.8323 |
1.7910 |
2.6861 |
3.3814 |
1.7663 |
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Maximum atom distance is 4.3147Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.853 |
|
O2 |
C1 |
C4 |
121.853 |
|
C3 |
C1 |
C4 |
116.294 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.291 |
|
C1 |
C3 |
H7 |
110.789 |
|
C1 |
C3 |
H8 |
109.441 |
|
C1 |
C4 |
H6 |
110.291 |
|
C1 |
C4 |
H9 |
110.789 |
|
C1 |
C4 |
H10 |
109.441 |
|
H5 |
C3 |
H7 |
110.160 |
|
H5 |
C3 |
H8 |
109.330 |
|
H6 |
C4 |
H9 |
110.160 |
|
H6 |
C4 |
H10 |
109.330 |
|
H7 |
C3 |
H8 |
106.754 |
|
H9 |
C4 |
H10 |
106.754 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.