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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
PBE1PBE/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1841 |
|
0.1841 |
-0.0002 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3949 |
|
1.3949 |
-0.0013 |
0.0000 |
| C3 |
0.0000 |
1.2839 |
-0.6112 |
|
-0.6112 |
0.0006 |
1.2839 |
| C4 |
0.0000 |
-1.2839 |
-0.6112 |
|
-0.6112 |
0.0006 |
-1.2839 |
| H5 |
0.0008 |
2.1437 |
0.0698 |
|
0.0698 |
0.0008 |
2.1437 |
| H6 |
-0.0008 |
-2.1437 |
0.0698 |
|
0.0698 |
-0.0009 |
-2.1437 |
| H7 |
0.8838 |
1.3279 |
-1.2680 |
|
-1.2672 |
0.8849 |
1.3279 |
| H8 |
-0.8846 |
1.3286 |
-1.2668 |
|
-1.2676 |
-0.8834 |
1.3286 |
| H9 |
-0.8838 |
-1.3279 |
-1.2680 |
|
-1.2688 |
-0.8826 |
-1.3279 |
| H10 |
0.8846 |
-1.3286 |
-1.2668 |
|
-1.2660 |
0.8858 |
-1.3286 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2108 |
1.5103 |
1.5103 |
2.1467 |
2.1467 |
2.1571 |
2.1571 |
2.1571 |
2.1571 |
| O2 |
1.2108 |
| 2.3818 |
2.3818 |
2.5202 |
2.5202 |
3.1041 |
3.1037 |
3.1041 |
3.1037 |
| C3 |
1.5103 |
2.3818 |
| 2.5679 |
1.0967 |
3.4946 |
1.1020 |
1.1020 |
2.8345 |
2.8351 |
| C4 |
1.5103 |
2.3818 |
2.5679 |
| 3.4946 |
1.0967 |
2.8345 |
2.8351 |
1.1020 |
1.1020 |
| H5 |
2.1467 |
2.5202 |
1.0967 |
3.4946 |
| 4.2874 |
1.7985 |
1.7985 |
3.8241 |
3.8242 |
| H6 |
2.1467 |
2.5202 |
3.4946 |
1.0967 |
4.2874 |
| 3.8241 |
3.8242 |
1.7985 |
1.7985 |
| H7 |
2.1571 |
3.1041 |
1.1020 |
2.8345 |
1.7985 |
3.8241 |
| 1.7683 |
3.1902 |
2.6565 |
| H8 |
2.1571 |
3.1037 |
1.1020 |
2.8351 |
1.7985 |
3.8242 |
1.7683 |
| 2.6565 |
3.1923 |
| H9 |
2.1571 |
3.1041 |
2.8345 |
1.1020 |
3.8241 |
1.7985 |
3.1902 |
2.6565 |
| 1.7683 |
| H10 |
2.1571 |
3.1037 |
2.8351 |
1.1020 |
3.8242 |
1.7985 |
2.6565 |
3.1923 |
1.7683 |
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Maximum atom distance is 4.2874Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.774 |
|
O2 |
C1 |
C4 |
121.774 |
|
C3 |
C1 |
C4 |
116.452 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.847 |
|
C1 |
C3 |
H7 |
110.353 |
|
C1 |
C3 |
H8 |
110.353 |
|
C1 |
C4 |
H6 |
109.847 |
|
C1 |
C4 |
H9 |
110.353 |
|
C1 |
C4 |
H10 |
110.353 |
|
H5 |
C3 |
H7 |
109.765 |
|
H5 |
C3 |
H8 |
109.768 |
|
H6 |
C4 |
H9 |
109.765 |
|
H6 |
C4 |
H10 |
109.768 |
|
H7 |
C3 |
H8 |
106.706 |
|
H9 |
C4 |
H10 |
106.706 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.