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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 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
PBEPBEultrafine/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1849 |
|
0.0000 |
0.1849 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4040 |
|
0.0000 |
1.4040 |
0.0000 |
| C3 |
0.0000 |
1.2889 |
-0.6143 |
|
1.2889 |
-0.6143 |
0.0000 |
| C4 |
0.0000 |
-1.2889 |
-0.6143 |
|
-1.2889 |
-0.6143 |
0.0000 |
| H5 |
-0.0002 |
2.1521 |
0.0587 |
|
2.1521 |
0.0587 |
-0.0002 |
| H6 |
0.0002 |
-2.1521 |
0.0587 |
|
-2.1521 |
0.0587 |
0.0002 |
| H7 |
0.8818 |
1.3306 |
-1.2716 |
|
1.3306 |
-1.2716 |
0.8818 |
| H8 |
-0.8816 |
1.3304 |
-1.2719 |
|
1.3304 |
-1.2719 |
-0.8816 |
| H9 |
-0.8818 |
-1.3306 |
-1.2716 |
|
-1.3306 |
-1.2716 |
-0.8818 |
| H10 |
0.8816 |
-1.3304 |
-1.2719 |
|
-1.3304 |
-1.2719 |
0.8816 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2191 |
1.5166 |
1.5166 |
2.1558 |
2.1558 |
2.1609 |
2.1609 |
2.1609 |
2.1609 |
| O2 |
1.2191 |
| 2.3948 |
2.3948 |
2.5380 |
2.5380 |
3.1156 |
3.1157 |
3.1156 |
3.1157 |
| C3 |
1.5166 |
2.3948 |
| 2.5777 |
1.0947 |
3.5062 |
1.1006 |
1.1006 |
2.8410 |
2.8408 |
| C4 |
1.5166 |
2.3948 |
2.5777 |
| 3.5062 |
1.0947 |
2.8410 |
2.8408 |
1.1006 |
1.1006 |
| H5 |
2.1558 |
2.5380 |
1.0947 |
3.5062 |
| 4.3042 |
1.7952 |
1.7952 |
3.8310 |
3.8310 |
| H6 |
2.1558 |
2.5380 |
3.5062 |
1.0947 |
4.3042 |
| 3.8310 |
3.8310 |
1.7952 |
1.7952 |
| H7 |
2.1609 |
3.1156 |
1.1006 |
2.8410 |
1.7952 |
3.8310 |
| 1.7634 |
3.1925 |
2.6610 |
| H8 |
2.1609 |
3.1157 |
1.1006 |
2.8408 |
1.7952 |
3.8310 |
1.7634 |
| 2.6610 |
3.1920 |
| H9 |
2.1609 |
3.1156 |
2.8410 |
1.1006 |
3.8310 |
1.7952 |
3.1925 |
2.6610 |
| 1.7634 |
| H10 |
2.1609 |
3.1157 |
2.8408 |
1.1006 |
3.8310 |
1.7952 |
2.6610 |
3.1920 |
1.7634 |
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Maximum atom distance is 4.3042Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.803 |
|
O2 |
C1 |
C4 |
121.803 |
|
C3 |
C1 |
C4 |
116.393 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.253 |
|
C1 |
C3 |
H7 |
110.299 |
|
C1 |
C3 |
H8 |
110.302 |
|
C1 |
C4 |
H6 |
110.253 |
|
C1 |
C4 |
H9 |
110.299 |
|
C1 |
C4 |
H10 |
110.302 |
|
H5 |
C3 |
H7 |
109.720 |
|
H5 |
C3 |
H8 |
109.722 |
|
H6 |
C4 |
H9 |
109.720 |
|
H6 |
C4 |
H10 |
109.722 |
|
H7 |
C3 |
H8 |
106.473 |
|
H9 |
C4 |
H10 |
106.473 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.