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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
B3LYP/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1853 |
|
0.0000 |
0.1853 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3938 |
|
0.0000 |
1.3938 |
0.0000 |
| C3 |
0.0000 |
1.2880 |
-0.6113 |
|
1.2880 |
-0.6113 |
-0.0000 |
| C4 |
0.0000 |
-1.2880 |
-0.6113 |
|
-1.2880 |
-0.6113 |
0.0000 |
| H5 |
0.0000 |
2.1430 |
0.0592 |
|
2.1430 |
0.0592 |
-0.0000 |
| H6 |
-0.0000 |
-2.1430 |
0.0592 |
|
-2.1430 |
0.0592 |
0.0000 |
| H7 |
0.8770 |
1.3302 |
-1.2610 |
|
1.3302 |
-1.2610 |
0.8770 |
| H8 |
-0.8764 |
1.3303 |
-1.2617 |
|
1.3303 |
-1.2617 |
-0.8765 |
| H9 |
-0.8770 |
-1.3302 |
-1.2610 |
|
-1.3302 |
-1.2610 |
-0.8770 |
| H10 |
0.8764 |
-1.3303 |
-1.2617 |
|
-1.3303 |
-1.2617 |
0.8765 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2086 |
1.5144 |
1.5144 |
2.1467 |
2.1467 |
2.1518 |
2.1521 |
2.1518 |
2.1521 |
| O2 |
1.2086 |
| 2.3831 |
2.3831 |
2.5246 |
2.5246 |
3.0963 |
3.0967 |
3.0963 |
3.0967 |
| C3 |
1.5144 |
2.3831 |
| 2.5759 |
1.0866 |
3.4959 |
1.0923 |
1.0922 |
2.8366 |
2.8366 |
| C4 |
1.5144 |
2.3831 |
2.5759 |
| 3.4959 |
1.0866 |
2.8366 |
2.8366 |
1.0923 |
1.0922 |
| H5 |
2.1467 |
2.5246 |
1.0866 |
3.4959 |
| 4.2861 |
1.7812 |
1.7814 |
3.8178 |
3.8179 |
| H6 |
2.1467 |
2.5246 |
3.4959 |
1.0866 |
4.2861 |
| 3.8178 |
3.8179 |
1.7812 |
1.7814 |
| H7 |
2.1518 |
3.0963 |
1.0923 |
2.8366 |
1.7812 |
3.8178 |
| 1.7534 |
3.1865 |
2.6605 |
| H8 |
2.1521 |
3.0967 |
1.0922 |
2.8366 |
1.7814 |
3.8179 |
1.7534 |
| 2.6605 |
3.1861 |
| H9 |
2.1518 |
3.0963 |
2.8366 |
1.0923 |
3.8178 |
1.7812 |
3.1865 |
2.6605 |
| 1.7534 |
| H10 |
2.1521 |
3.0967 |
2.8366 |
1.0922 |
3.8179 |
1.7814 |
2.6605 |
3.1861 |
1.7534 |
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Maximum atom distance is 4.2861Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.734 |
|
O2 |
C1 |
C4 |
121.734 |
|
C3 |
C1 |
C4 |
116.532 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.165 |
|
C1 |
C3 |
H7 |
110.228 |
|
C1 |
C3 |
H8 |
110.253 |
|
C1 |
C4 |
H6 |
110.165 |
|
C1 |
C4 |
H9 |
110.228 |
|
C1 |
C4 |
H10 |
110.253 |
|
H5 |
C3 |
H7 |
109.672 |
|
H5 |
C3 |
H8 |
109.694 |
|
H6 |
C4 |
H9 |
109.672 |
|
H6 |
C4 |
H10 |
109.694 |
|
H7 |
C3 |
H8 |
106.769 |
|
H9 |
C4 |
H10 |
106.769 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.