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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
MP2=FULL/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1837 |
|
0.1837 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4023 |
|
1.4023 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2813 |
-0.6159 |
|
-0.6159 |
0.0000 |
1.2813 |
| C4 |
0.0000 |
-1.2813 |
-0.6159 |
|
-0.6159 |
0.0000 |
-1.2813 |
| H5 |
0.1919 |
2.1283 |
0.0363 |
|
0.0363 |
0.1919 |
2.1283 |
| H6 |
-0.1919 |
-2.1283 |
0.0363 |
|
0.0363 |
-0.1919 |
-2.1283 |
| H7 |
0.7476 |
1.2388 |
-1.4079 |
|
-1.4079 |
0.7476 |
1.2388 |
| H8 |
-0.9731 |
1.4073 |
-1.0936 |
|
-1.0936 |
-0.9731 |
1.4073 |
| H9 |
-0.7476 |
-1.2388 |
-1.4079 |
|
-1.4079 |
-0.7476 |
-1.2388 |
| H10 |
0.9731 |
-1.4073 |
-1.0936 |
|
-1.0936 |
0.9731 |
-1.4073 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2186 |
1.5103 |
1.5103 |
2.1420 |
2.1420 |
2.1509 |
2.1351 |
2.1509 |
2.1351 |
| O2 |
1.2186 |
| 2.3905 |
2.3905 |
2.5363 |
2.5363 |
3.1608 |
3.0260 |
3.1608 |
3.0260 |
| C3 |
1.5103 |
2.3905 |
| 2.5625 |
1.0861 |
3.4767 |
1.0899 |
1.0913 |
2.7453 |
2.8988 |
| C4 |
1.5103 |
2.3905 |
2.5625 |
| 3.4767 |
1.0861 |
2.7453 |
2.8988 |
1.0899 |
1.0913 |
| H5 |
2.1420 |
2.5363 |
1.0861 |
3.4767 |
| 4.2739 |
1.7848 |
1.7759 |
3.7822 |
3.7930 |
| H6 |
2.1420 |
2.5363 |
3.4767 |
1.0861 |
4.2739 |
| 3.7822 |
3.7930 |
1.7848 |
1.7759 |
| H7 |
2.1509 |
3.1608 |
1.0899 |
2.7453 |
1.7848 |
3.7822 |
| 1.7572 |
2.8937 |
2.6741 |
| H8 |
2.1351 |
3.0260 |
1.0913 |
2.8988 |
1.7759 |
3.7930 |
1.7572 |
| 2.6741 |
3.4219 |
| H9 |
2.1509 |
3.1608 |
2.7453 |
1.0899 |
3.7822 |
1.7848 |
2.8937 |
2.6741 |
| 1.7572 |
| H10 |
2.1351 |
3.0260 |
2.8988 |
1.0913 |
3.7930 |
1.7759 |
2.6741 |
3.4219 |
1.7572 |
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Maximum atom distance is 4.2739Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.966 |
|
O2 |
C1 |
C4 |
121.966 |
|
C3 |
C1 |
C4 |
116.068 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.106 |
|
C1 |
C3 |
H7 |
110.588 |
|
C1 |
C3 |
H8 |
109.250 |
|
C1 |
C4 |
H6 |
110.106 |
|
C1 |
C4 |
H9 |
110.588 |
|
C1 |
C4 |
H10 |
109.250 |
|
H5 |
C3 |
H7 |
110.215 |
|
H5 |
C3 |
H8 |
109.289 |
|
H6 |
C4 |
H9 |
110.215 |
|
H6 |
C4 |
H10 |
109.289 |
|
H7 |
C3 |
H8 |
107.335 |
|
H9 |
C4 |
H10 |
107.335 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.