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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
HF/cc-pVQZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1890 |
|
0.1890 |
-0.0001 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3741 |
|
1.3741 |
-0.0007 |
0.0000 |
| C3 |
0.0000 |
1.2851 |
-0.6053 |
|
-0.6053 |
0.0003 |
1.2851 |
| C4 |
0.0000 |
-1.2851 |
-0.6053 |
|
-0.6053 |
0.0003 |
-1.2851 |
| H5 |
-0.0012 |
2.1319 |
0.0626 |
|
0.0626 |
-0.0013 |
2.1319 |
| H6 |
0.0012 |
-2.1319 |
0.0626 |
|
0.0626 |
0.0012 |
-2.1319 |
| H7 |
0.8736 |
1.3257 |
-1.2460 |
|
-1.2455 |
0.8742 |
1.3257 |
| H8 |
-0.8721 |
1.3247 |
-1.2480 |
|
-1.2485 |
-0.8714 |
1.3247 |
| H9 |
-0.8736 |
-1.3257 |
-1.2460 |
|
-1.2464 |
-0.8729 |
-1.3257 |
| H10 |
0.8721 |
-1.3247 |
-1.2480 |
|
-1.2475 |
0.8728 |
-1.3247 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1851 |
1.5108 |
1.5108 |
2.1356 |
2.1356 |
2.1400 |
2.1402 |
2.1400 |
2.1402 |
| O2 |
1.1851 |
| 2.3600 |
2.3600 |
2.5030 |
2.5030 |
3.0636 |
3.0645 |
3.0636 |
3.0645 |
| C3 |
1.5108 |
2.3600 |
| 2.5703 |
1.0785 |
3.4817 |
1.0840 |
1.0840 |
2.8267 |
2.8258 |
| C4 |
1.5108 |
2.3600 |
2.5703 |
| 3.4817 |
1.0785 |
2.8267 |
2.8258 |
1.0840 |
1.0840 |
| H5 |
2.1356 |
2.5030 |
1.0785 |
3.4817 |
| 4.2637 |
1.7685 |
1.7685 |
3.7985 |
3.7985 |
| H6 |
2.1356 |
2.5030 |
3.4817 |
1.0785 |
4.2637 |
| 3.7985 |
3.7985 |
1.7685 |
1.7685 |
| H7 |
2.1400 |
3.0636 |
1.0840 |
2.8267 |
1.7685 |
3.7985 |
| 1.7456 |
3.1753 |
2.6505 |
| H8 |
2.1402 |
3.0645 |
1.0840 |
2.8258 |
1.7685 |
3.7985 |
1.7456 |
| 2.6505 |
3.1720 |
| H9 |
2.1400 |
3.0636 |
2.8267 |
1.0840 |
3.7985 |
1.7685 |
3.1753 |
2.6505 |
| 1.7456 |
| H10 |
2.1402 |
3.0645 |
2.8258 |
1.0840 |
3.7985 |
1.7685 |
2.6505 |
3.1720 |
1.7456 |
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Maximum atom distance is 4.2637Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.719 |
|
O2 |
C1 |
C4 |
121.719 |
|
C3 |
C1 |
C4 |
116.561 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.012 |
|
C1 |
C3 |
H7 |
110.034 |
|
C1 |
C3 |
H8 |
110.046 |
|
C1 |
C4 |
H6 |
110.012 |
|
C1 |
C4 |
H9 |
110.034 |
|
C1 |
C4 |
H10 |
110.046 |
|
H5 |
C3 |
H7 |
109.725 |
|
H5 |
C3 |
H8 |
109.731 |
|
H6 |
C4 |
H9 |
109.725 |
|
H6 |
C4 |
H10 |
109.731 |
|
H7 |
C3 |
H8 |
107.250 |
|
H9 |
C4 |
H10 |
107.250 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.