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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/CEP-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 |
0.1903 |
|
0.0000 |
0.1903 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4199 |
|
0.0000 |
1.4199 |
0.0000 |
| C3 |
0.0000 |
1.3057 |
-0.6240 |
|
1.3057 |
-0.6240 |
-0.0001 |
| C4 |
0.0000 |
-1.3057 |
-0.6240 |
|
-1.3057 |
-0.6240 |
0.0001 |
| H5 |
-0.0011 |
2.1722 |
0.0536 |
|
2.1722 |
0.0536 |
-0.0012 |
| H6 |
0.0011 |
-2.1722 |
0.0536 |
|
-2.1722 |
0.0536 |
0.0012 |
| H7 |
0.8895 |
1.3449 |
-1.2789 |
|
1.3449 |
-1.2789 |
0.8894 |
| H8 |
-0.8875 |
1.3440 |
-1.2814 |
|
1.3440 |
-1.2814 |
-0.8875 |
| H9 |
-0.8895 |
-1.3449 |
-1.2789 |
|
-1.3449 |
-1.2789 |
-0.8894 |
| H10 |
0.8875 |
-1.3440 |
-1.2814 |
|
-1.3440 |
-1.2814 |
0.8875 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2296 |
1.5388 |
1.5388 |
2.1765 |
2.1765 |
2.1813 |
2.1818 |
2.1813 |
2.1818 |
| O2 |
1.2296 |
| 2.4253 |
2.4253 |
2.5662 |
2.5662 |
3.1437 |
3.1450 |
3.1437 |
3.1450 |
| C3 |
1.5388 |
2.4253 |
| 2.6114 |
1.1000 |
3.5433 |
1.1052 |
1.1052 |
2.8715 |
2.8707 |
| C4 |
1.5388 |
2.4253 |
2.6114 |
| 3.5433 |
1.1000 |
2.8715 |
2.8707 |
1.1052 |
1.1052 |
| H5 |
2.1765 |
2.5662 |
1.1000 |
3.5433 |
| 4.3445 |
1.8036 |
1.8039 |
3.8646 |
3.8647 |
| H6 |
2.1765 |
2.5662 |
3.5433 |
1.1000 |
4.3445 |
| 3.8646 |
3.8647 |
1.8036 |
1.8039 |
| H7 |
2.1813 |
3.1437 |
1.1052 |
2.8715 |
1.8036 |
3.8646 |
| 1.7769 |
3.2248 |
2.6889 |
| H8 |
2.1818 |
3.1450 |
1.1052 |
2.8707 |
1.8039 |
3.8647 |
1.7769 |
| 2.6889 |
3.2212 |
| H9 |
2.1813 |
3.1437 |
2.8715 |
1.1052 |
3.8646 |
1.8036 |
3.2248 |
2.6889 |
| 1.7769 |
| H10 |
2.1818 |
3.1450 |
2.8707 |
1.1052 |
3.8647 |
1.8039 |
2.6889 |
3.2212 |
1.7769 |
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Maximum atom distance is 4.3445Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.949 |
|
O2 |
C1 |
C4 |
121.949 |
|
C3 |
C1 |
C4 |
116.103 |
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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 |
110.097 |
|
C1 |
C3 |
H8 |
110.135 |
|
C1 |
C4 |
H6 |
110.026 |
|
C1 |
C4 |
H9 |
110.097 |
|
C1 |
C4 |
H10 |
110.135 |
|
H5 |
C3 |
H7 |
109.747 |
|
H5 |
C3 |
H8 |
109.777 |
|
H6 |
C4 |
H9 |
109.747 |
|
H6 |
C4 |
H10 |
109.777 |
|
H7 |
C3 |
H8 |
107.009 |
|
H9 |
C4 |
H10 |
107.009 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.