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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
B2PLYP/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1929 |
|
0.1929 |
-0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4322 |
|
1.4322 |
-0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2840 |
-0.6321 |
|
-0.6320 |
0.0000 |
1.2840 |
| C4 |
0.0000 |
-1.2840 |
-0.6321 |
|
-0.6320 |
0.0000 |
-1.2840 |
| H5 |
0.0005 |
2.1440 |
0.0378 |
|
0.0378 |
0.0005 |
2.1440 |
| H6 |
-0.0005 |
-2.1440 |
0.0378 |
|
0.0378 |
-0.0005 |
-2.1440 |
| H7 |
0.8842 |
1.3163 |
-1.2769 |
|
-1.2769 |
0.8842 |
1.3163 |
| H8 |
-0.8849 |
1.3167 |
-1.2759 |
|
-1.2759 |
-0.8849 |
1.3167 |
| H9 |
-0.8842 |
-1.3163 |
-1.2769 |
|
-1.2769 |
-0.8842 |
-1.3163 |
| H10 |
0.8849 |
-1.3167 |
-1.2759 |
|
-1.2759 |
0.8849 |
-1.3167 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2393 |
1.5261 |
1.5261 |
2.1496 |
2.1496 |
2.1621 |
2.1620 |
2.1621 |
2.1620 |
| O2 |
1.2393 |
| 2.4309 |
2.4309 |
2.5576 |
2.5576 |
3.1390 |
3.1385 |
3.1390 |
3.1385 |
| C3 |
1.5261 |
2.4309 |
| 2.5679 |
1.0901 |
3.4928 |
1.0948 |
1.0949 |
2.8211 |
2.8215 |
| C4 |
1.5261 |
2.4309 |
2.5679 |
| 3.4928 |
1.0901 |
2.8211 |
2.8215 |
1.0948 |
1.0949 |
| H5 |
2.1496 |
2.5576 |
1.0901 |
3.4928 |
| 4.2880 |
1.7873 |
1.7872 |
3.8058 |
3.8058 |
| H6 |
2.1496 |
2.5576 |
3.4928 |
1.0901 |
4.2880 |
| 3.8058 |
3.8058 |
1.7873 |
1.7872 |
| H7 |
2.1621 |
3.1390 |
1.0948 |
2.8211 |
1.7873 |
3.8058 |
| 1.7691 |
3.1713 |
2.6329 |
| H8 |
2.1620 |
3.1385 |
1.0949 |
2.8215 |
1.7872 |
3.8058 |
1.7691 |
| 2.6329 |
3.1728 |
| H9 |
2.1621 |
3.1390 |
2.8211 |
1.0948 |
3.8058 |
1.7873 |
3.1713 |
2.6329 |
| 1.7691 |
| H10 |
2.1620 |
3.1385 |
2.8215 |
1.0949 |
3.8058 |
1.7872 |
2.6329 |
3.1728 |
1.7691 |
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Maximum atom distance is 4.2880Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.721 |
|
O2 |
C1 |
C4 |
122.721 |
|
C3 |
C1 |
C4 |
114.558 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.367 |
|
C1 |
C3 |
H7 |
110.071 |
|
C1 |
C3 |
H8 |
110.062 |
|
C1 |
C4 |
H6 |
109.367 |
|
C1 |
C4 |
H9 |
110.071 |
|
C1 |
C4 |
H10 |
110.062 |
|
H5 |
C3 |
H7 |
109.771 |
|
H5 |
C3 |
H8 |
109.763 |
|
H6 |
C4 |
H9 |
109.771 |
|
H6 |
C4 |
H10 |
109.763 |
|
H7 |
C3 |
H8 |
107.788 |
|
H9 |
C4 |
H10 |
107.788 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.