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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/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1799 |
|
0.0000 |
0.1799 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4099 |
|
0.0000 |
1.4099 |
0.0000 |
| C3 |
0.0000 |
1.2902 |
-0.6169 |
|
1.2902 |
-0.6169 |
0.0000 |
| C4 |
0.0000 |
-1.2902 |
-0.6169 |
|
-1.2902 |
-0.6169 |
0.0000 |
| H5 |
-0.0021 |
2.1507 |
0.0624 |
|
2.1507 |
0.0624 |
-0.0021 |
| H6 |
0.0021 |
-2.1507 |
0.0624 |
|
-2.1507 |
0.0624 |
0.0021 |
| H7 |
0.8873 |
1.3283 |
-1.2686 |
|
1.3283 |
-1.2686 |
0.8873 |
| H8 |
-0.8850 |
1.3265 |
-1.2718 |
|
1.3265 |
-1.2718 |
-0.8850 |
| H9 |
-0.8873 |
-1.3283 |
-1.2686 |
|
-1.3283 |
-1.2686 |
-0.8873 |
| H10 |
0.8850 |
-1.3265 |
-1.2718 |
|
-1.3265 |
-1.2718 |
0.8850 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2299 |
1.5164 |
1.5164 |
2.1539 |
2.1539 |
2.1564 |
2.1565 |
2.1564 |
2.1565 |
| O2 |
1.2299 |
| 2.4026 |
2.4026 |
2.5379 |
2.5379 |
3.1187 |
3.1200 |
3.1187 |
3.1200 |
| C3 |
1.5164 |
2.4026 |
| 2.5803 |
1.0964 |
3.5073 |
1.1016 |
1.1016 |
2.8405 |
2.8389 |
| C4 |
1.5164 |
2.4026 |
2.5803 |
| 3.5073 |
1.0964 |
2.8405 |
2.8389 |
1.1016 |
1.1016 |
| H5 |
2.1539 |
2.5379 |
1.0964 |
3.5073 |
| 4.3014 |
1.7998 |
1.7998 |
3.8286 |
3.8286 |
| H6 |
2.1539 |
2.5379 |
3.5073 |
1.0964 |
4.3014 |
| 3.8286 |
3.8286 |
1.7998 |
1.7998 |
| H7 |
2.1564 |
3.1187 |
1.1016 |
2.8405 |
1.7998 |
3.8286 |
| 1.7723 |
3.1948 |
2.6548 |
| H8 |
2.1565 |
3.1200 |
1.1016 |
2.8389 |
1.7998 |
3.8286 |
1.7723 |
| 2.6548 |
3.1893 |
| H9 |
2.1564 |
3.1187 |
2.8405 |
1.1016 |
3.8286 |
1.7998 |
3.1948 |
2.6548 |
| 1.7723 |
| H10 |
2.1565 |
3.1200 |
2.8389 |
1.1016 |
3.8286 |
1.7998 |
2.6548 |
3.1893 |
1.7723 |
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Maximum atom distance is 4.3014Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.701 |
|
O2 |
C1 |
C4 |
121.701 |
|
C3 |
C1 |
C4 |
116.598 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.010 |
|
C1 |
C3 |
H7 |
109.897 |
|
C1 |
C3 |
H8 |
109.906 |
|
C1 |
C4 |
H6 |
110.010 |
|
C1 |
C4 |
H9 |
109.897 |
|
C1 |
C4 |
H10 |
109.906 |
|
H5 |
C3 |
H7 |
109.937 |
|
H5 |
C3 |
H8 |
109.934 |
|
H6 |
C4 |
H9 |
109.937 |
|
H6 |
C4 |
H10 |
109.934 |
|
H7 |
C3 |
H8 |
107.112 |
|
H9 |
C4 |
H10 |
107.112 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.