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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
TPSSh/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 |
0.1835 |
|
0.1835 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3977 |
|
1.3977 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2889 |
-0.6124 |
|
-0.6124 |
-0.0000 |
1.2889 |
| C4 |
0.0000 |
-1.2889 |
-0.6124 |
|
-0.6124 |
-0.0000 |
-1.2889 |
| H5 |
-0.0023 |
2.1440 |
0.0601 |
|
0.0601 |
-0.0023 |
2.1440 |
| H6 |
0.0023 |
-2.1440 |
0.0601 |
|
0.0601 |
0.0023 |
-2.1440 |
| H7 |
0.8797 |
1.3300 |
-1.2614 |
|
-1.2614 |
0.8797 |
1.3300 |
| H8 |
-0.8767 |
1.3281 |
-1.2654 |
|
-1.2654 |
-0.8768 |
1.3281 |
| H9 |
-0.8797 |
-1.3300 |
-1.2614 |
|
-1.2614 |
-0.8797 |
-1.3300 |
| H10 |
0.8767 |
-1.3281 |
-1.2654 |
|
-1.2654 |
0.8767 |
-1.3281 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2142 |
1.5148 |
1.5148 |
2.1476 |
2.1476 |
2.1519 |
2.1522 |
2.1519 |
2.1522 |
| O2 |
1.2142 |
| 2.3879 |
2.3879 |
2.5271 |
2.5271 |
3.1006 |
3.1024 |
3.1006 |
3.1024 |
| C3 |
1.5148 |
2.3879 |
| 2.5777 |
1.0879 |
3.4981 |
1.0939 |
1.0939 |
2.8379 |
2.8361 |
| C4 |
1.5148 |
2.3879 |
2.5777 |
| 3.4981 |
1.0879 |
2.8379 |
2.8361 |
1.0939 |
1.0939 |
| H5 |
2.1476 |
2.5271 |
1.0879 |
3.4981 |
| 4.2880 |
1.7852 |
1.7853 |
3.8190 |
3.8191 |
| H6 |
2.1476 |
2.5271 |
3.4981 |
1.0879 |
4.2880 |
| 3.8190 |
3.8191 |
1.7852 |
1.7853 |
| H7 |
2.1519 |
3.1006 |
1.0939 |
2.8379 |
1.7852 |
3.8190 |
| 1.7564 |
3.1892 |
2.6581 |
| H8 |
2.1522 |
3.1024 |
1.0939 |
2.8361 |
1.7853 |
3.8191 |
1.7564 |
| 2.6581 |
3.1828 |
| H9 |
2.1519 |
3.1006 |
2.8379 |
1.0939 |
3.8190 |
1.7852 |
3.1892 |
2.6581 |
| 1.7564 |
| H10 |
2.1522 |
3.1024 |
2.8361 |
1.0939 |
3.8191 |
1.7853 |
2.6581 |
3.1828 |
1.7564 |
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Maximum atom distance is 4.2880Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.698 |
|
O2 |
C1 |
C4 |
121.698 |
|
C3 |
C1 |
C4 |
116.603 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.118 |
|
C1 |
C3 |
H7 |
110.102 |
|
C1 |
C3 |
H8 |
110.131 |
|
C1 |
C4 |
H6 |
110.118 |
|
C1 |
C4 |
H9 |
110.102 |
|
C1 |
C4 |
H10 |
110.131 |
|
H5 |
C3 |
H7 |
109.807 |
|
H5 |
C3 |
H8 |
109.825 |
|
H6 |
C4 |
H9 |
109.807 |
|
H6 |
C4 |
H10 |
109.825 |
|
H7 |
C3 |
H8 |
106.802 |
|
H9 |
C4 |
H10 |
106.802 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.