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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/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 |
0.1900 |
|
0.0000 |
0.1900 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3765 |
|
0.0000 |
1.3765 |
0.0000 |
| C3 |
0.0000 |
1.2871 |
-0.6068 |
|
1.2871 |
-0.6068 |
-0.0000 |
| C4 |
0.0000 |
-1.2871 |
-0.6068 |
|
-1.2871 |
-0.6068 |
0.0000 |
| H5 |
-0.0008 |
2.1339 |
0.0642 |
|
2.1339 |
0.0642 |
-0.0009 |
| H6 |
0.0008 |
-2.1339 |
0.0642 |
|
-2.1339 |
0.0642 |
0.0009 |
| H7 |
0.8741 |
1.3357 |
-1.2490 |
|
1.3357 |
-1.2490 |
0.8740 |
| H8 |
-0.8731 |
1.3350 |
-1.2504 |
|
1.3350 |
-1.2504 |
-0.8731 |
| H9 |
-0.8741 |
-1.3357 |
-1.2490 |
|
-1.3357 |
-1.2490 |
-0.8740 |
| H10 |
0.8731 |
-1.3350 |
-1.2504 |
|
-1.3350 |
-1.2504 |
0.8731 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1865 |
1.5137 |
1.5137 |
2.1376 |
2.1376 |
2.1491 |
2.1492 |
2.1491 |
2.1492 |
| O2 |
1.1865 |
| 2.3643 |
2.3643 |
2.5051 |
2.5051 |
3.0727 |
3.0733 |
3.0727 |
3.0733 |
| C3 |
1.5137 |
2.3643 |
| 2.5742 |
1.0804 |
3.4861 |
1.0857 |
1.0857 |
2.8382 |
2.8375 |
| C4 |
1.5137 |
2.3643 |
2.5742 |
| 3.4861 |
1.0804 |
2.8382 |
2.8375 |
1.0857 |
1.0857 |
| H5 |
2.1376 |
2.5051 |
1.0804 |
3.4861 |
| 4.2677 |
1.7683 |
1.7684 |
3.8111 |
3.8111 |
| H6 |
2.1376 |
2.5051 |
3.4861 |
1.0804 |
4.2677 |
| 3.8111 |
3.8111 |
1.7683 |
1.7684 |
| H7 |
2.1491 |
3.0727 |
1.0857 |
2.8382 |
1.7683 |
3.8111 |
| 1.7471 |
3.1925 |
2.6706 |
| H8 |
2.1492 |
3.0733 |
1.0857 |
2.8375 |
1.7684 |
3.8111 |
1.7471 |
| 2.6706 |
3.1902 |
| H9 |
2.1491 |
3.0727 |
2.8382 |
1.0857 |
3.8111 |
1.7683 |
3.1925 |
2.6706 |
| 1.7471 |
| H10 |
2.1492 |
3.0733 |
2.8375 |
1.0857 |
3.8111 |
1.7684 |
2.6706 |
3.1902 |
1.7471 |
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Maximum atom distance is 4.2677Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.759 |
|
O2 |
C1 |
C4 |
121.759 |
|
C3 |
C1 |
C4 |
116.482 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.850 |
|
C1 |
C3 |
H7 |
110.451 |
|
C1 |
C3 |
H8 |
110.459 |
|
C1 |
C4 |
H6 |
109.850 |
|
C1 |
C4 |
H9 |
110.451 |
|
C1 |
C4 |
H10 |
110.459 |
|
H5 |
C3 |
H7 |
109.445 |
|
H5 |
C3 |
H8 |
109.449 |
|
H6 |
C4 |
H9 |
109.445 |
|
H6 |
C4 |
H10 |
109.449 |
|
H7 |
C3 |
H8 |
107.138 |
|
H9 |
C4 |
H10 |
107.138 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.