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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
B3LYPultrafine/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 |
0.1872 |
|
0.1872 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3961 |
|
1.3961 |
0.0001 |
0.0000 |
| C3 |
0.0000 |
1.2913 |
-0.6134 |
|
-0.6134 |
-0.0000 |
1.2913 |
| C4 |
0.0000 |
-1.2913 |
-0.6134 |
|
-0.6134 |
-0.0000 |
-1.2913 |
| H5 |
0.0662 |
2.1440 |
0.0610 |
|
0.0610 |
0.0662 |
2.1440 |
| H6 |
-0.0662 |
-2.1440 |
0.0610 |
|
0.0610 |
-0.0662 |
-2.1440 |
| H7 |
0.8359 |
1.3158 |
-1.3196 |
|
-1.3197 |
0.8359 |
1.3158 |
| H8 |
-0.9167 |
1.3718 |
-1.2071 |
|
-1.2071 |
-0.9167 |
1.3718 |
| H9 |
-0.8359 |
-1.3158 |
-1.3196 |
|
-1.3196 |
-0.8360 |
-1.3158 |
| H10 |
0.9167 |
-1.3718 |
-1.2071 |
|
-1.2072 |
0.9166 |
-1.3718 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2090 |
1.5193 |
1.5193 |
2.1487 |
2.1487 |
2.1681 |
2.1602 |
2.1681 |
2.1602 |
| O2 |
1.2090 |
| 2.3886 |
2.3886 |
2.5266 |
2.5266 |
3.1314 |
3.0821 |
3.1314 |
3.0821 |
| C3 |
1.5193 |
2.3886 |
| 2.5825 |
1.0892 |
3.5014 |
1.0946 |
1.0951 |
2.8274 |
2.8783 |
| C4 |
1.5193 |
2.3886 |
2.5825 |
| 3.5014 |
1.0892 |
2.8274 |
2.8783 |
1.0946 |
1.0951 |
| H5 |
2.1487 |
2.5266 |
1.0892 |
3.5014 |
| 4.2900 |
1.7845 |
1.7806 |
3.8328 |
3.8330 |
| H6 |
2.1487 |
2.5266 |
3.5014 |
1.0892 |
4.2900 |
| 3.8328 |
3.8330 |
1.7845 |
1.7806 |
| H7 |
2.1681 |
3.1314 |
1.0946 |
2.8274 |
1.7845 |
3.8328 |
| 1.7571 |
3.1178 |
2.6912 |
| H8 |
2.1602 |
3.0821 |
1.0951 |
2.8783 |
1.7806 |
3.8330 |
1.7571 |
| 2.6912 |
3.2998 |
| H9 |
2.1681 |
3.1314 |
2.8274 |
1.0946 |
3.8328 |
1.7845 |
3.1178 |
2.6912 |
| 1.7571 |
| H10 |
2.1602 |
3.0821 |
2.8783 |
1.0951 |
3.8330 |
1.7806 |
2.6912 |
3.2998 |
1.7571 |
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Maximum atom distance is 4.2900Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.799 |
|
O2 |
C1 |
C4 |
121.799 |
|
C3 |
C1 |
C4 |
116.403 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.822 |
|
C1 |
C3 |
H7 |
111.041 |
|
C1 |
C3 |
H8 |
110.376 |
|
C1 |
C4 |
H6 |
109.822 |
|
C1 |
C4 |
H9 |
111.041 |
|
C1 |
C4 |
H10 |
110.376 |
|
H5 |
C3 |
H7 |
109.606 |
|
H5 |
C3 |
H8 |
109.208 |
|
H6 |
C4 |
H9 |
109.606 |
|
H6 |
C4 |
H10 |
109.208 |
|
H7 |
C3 |
H8 |
106.726 |
|
H9 |
C4 |
H10 |
106.726 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.