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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
B2PLYP/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1858 |
|
0.0000 |
0.1858 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3984 |
|
0.0000 |
1.3984 |
0.0000 |
| C3 |
0.0000 |
1.2893 |
-0.6145 |
|
1.2893 |
-0.6145 |
0.0007 |
| C4 |
0.0000 |
-1.2893 |
-0.6145 |
|
-1.2893 |
-0.6145 |
-0.0007 |
| H5 |
0.0696 |
2.1397 |
0.0605 |
|
2.1396 |
0.0605 |
0.0709 |
| H6 |
-0.0696 |
-2.1397 |
0.0605 |
|
-2.1396 |
0.0605 |
-0.0709 |
| H7 |
0.8339 |
1.3096 |
-1.3208 |
|
1.3092 |
-1.3208 |
0.8347 |
| H8 |
-0.9180 |
1.3688 |
-1.2034 |
|
1.3693 |
-1.2034 |
-0.9172 |
| H9 |
-0.8339 |
-1.3096 |
-1.3208 |
|
-1.3092 |
-1.3208 |
-0.8347 |
| H10 |
0.9180 |
-1.3688 |
-1.2034 |
|
-1.3693 |
-1.2034 |
0.9172 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2126 |
1.5174 |
1.5174 |
2.1445 |
2.1445 |
2.1634 |
2.1555 |
2.1634 |
2.1555 |
| O2 |
1.2126 |
| 2.3904 |
2.3904 |
2.5244 |
2.5244 |
3.1312 |
3.0799 |
3.1312 |
3.0799 |
| C3 |
1.5174 |
2.3904 |
| 2.5785 |
1.0880 |
3.4954 |
1.0930 |
1.0935 |
2.8193 |
2.8731 |
| C4 |
1.5174 |
2.3904 |
2.5785 |
| 3.4954 |
1.0880 |
2.8193 |
2.8731 |
1.0930 |
1.0935 |
| H5 |
2.1445 |
2.5244 |
1.0880 |
3.4954 |
| 4.2816 |
1.7836 |
1.7796 |
3.8239 |
3.8245 |
| H6 |
2.1445 |
2.5244 |
3.4954 |
1.0880 |
4.2816 |
| 3.8239 |
3.8245 |
1.7836 |
1.7796 |
| H7 |
2.1634 |
3.1312 |
1.0930 |
2.8193 |
1.7836 |
3.8239 |
| 1.7568 |
3.1052 |
2.6823 |
| H8 |
2.1555 |
3.0799 |
1.0935 |
2.8731 |
1.7796 |
3.8245 |
1.7568 |
| 2.6823 |
3.2962 |
| H9 |
2.1634 |
3.1312 |
2.8193 |
1.0930 |
3.8239 |
1.7836 |
3.1052 |
2.6823 |
| 1.7568 |
| H10 |
2.1555 |
3.0799 |
2.8731 |
1.0935 |
3.8245 |
1.7796 |
2.6823 |
3.2962 |
1.7568 |
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Maximum atom distance is 4.2816Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.829 |
|
O2 |
C1 |
C4 |
121.829 |
|
C3 |
C1 |
C4 |
116.342 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.687 |
|
C1 |
C3 |
H7 |
110.893 |
|
C1 |
C3 |
H8 |
110.233 |
|
C1 |
C4 |
H6 |
109.687 |
|
C1 |
C4 |
H9 |
110.893 |
|
C1 |
C4 |
H10 |
110.233 |
|
H5 |
C3 |
H7 |
109.724 |
|
H5 |
C3 |
H8 |
109.328 |
|
H6 |
C4 |
H9 |
109.724 |
|
H6 |
C4 |
H10 |
109.328 |
|
H7 |
C3 |
H8 |
106.926 |
|
H9 |
C4 |
H10 |
106.926 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.