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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/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1896 |
|
0.1896 |
-0.0001 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4086 |
|
1.4086 |
-0.0008 |
0.0000 |
| C3 |
0.0000 |
1.2913 |
-0.6178 |
|
-0.6178 |
0.0003 |
1.2913 |
| C4 |
0.0000 |
-1.2913 |
-0.6178 |
|
-0.6178 |
0.0003 |
-1.2913 |
| H5 |
-0.0000 |
2.1566 |
0.0580 |
|
0.0580 |
-0.0001 |
2.1566 |
| H6 |
0.0000 |
-2.1566 |
0.0580 |
|
0.0580 |
-0.0000 |
-2.1566 |
| H7 |
0.8842 |
1.3335 |
-1.2769 |
|
-1.2764 |
0.8849 |
1.3335 |
| H8 |
-0.8837 |
1.3335 |
-1.2775 |
|
-1.2780 |
-0.8830 |
1.3335 |
| H9 |
-0.8842 |
-1.3335 |
-1.2769 |
|
-1.2774 |
-0.8835 |
-1.3335 |
| H10 |
0.8837 |
-1.3335 |
-1.2775 |
|
-1.2770 |
0.8845 |
-1.3335 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2190 |
1.5229 |
1.5229 |
2.1606 |
2.1606 |
2.1704 |
2.1706 |
2.1704 |
2.1706 |
| O2 |
1.2190 |
| 2.4029 |
2.4029 |
2.5446 |
2.5446 |
3.1260 |
3.1264 |
3.1260 |
3.1264 |
| C3 |
1.5229 |
2.4029 |
| 2.5827 |
1.0979 |
3.5136 |
1.1037 |
1.1036 |
2.8471 |
2.8471 |
| C4 |
1.5229 |
2.4029 |
2.5827 |
| 3.5136 |
1.0979 |
2.8471 |
2.8471 |
1.1037 |
1.1036 |
| H5 |
2.1606 |
2.5446 |
1.0979 |
3.5136 |
| 4.3133 |
1.8004 |
1.8006 |
3.8399 |
3.8400 |
| H6 |
2.1606 |
2.5446 |
3.5136 |
1.0979 |
4.3133 |
| 3.8399 |
3.8400 |
1.8004 |
1.8006 |
| H7 |
2.1704 |
3.1260 |
1.1037 |
2.8471 |
1.8004 |
3.8399 |
| 1.7679 |
3.2000 |
2.6670 |
| H8 |
2.1706 |
3.1264 |
1.1036 |
2.8471 |
1.8006 |
3.8400 |
1.7679 |
| 2.6670 |
3.1995 |
| H9 |
2.1704 |
3.1260 |
2.8471 |
1.1037 |
3.8399 |
1.8004 |
3.2000 |
2.6670 |
| 1.7679 |
| H10 |
2.1706 |
3.1264 |
2.8471 |
1.1036 |
3.8400 |
1.8006 |
2.6670 |
3.1995 |
1.7679 |
|
Maximum atom distance is 4.3133Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
122.013 |
|
O2 |
C1 |
C4 |
122.013 |
|
C3 |
C1 |
C4 |
115.974 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.997 |
|
C1 |
C3 |
H7 |
110.426 |
|
C1 |
C3 |
H8 |
110.443 |
|
C1 |
C4 |
H6 |
109.997 |
|
C1 |
C4 |
H9 |
110.426 |
|
C1 |
C4 |
H10 |
110.443 |
|
H5 |
C3 |
H7 |
109.727 |
|
H5 |
C3 |
H8 |
109.743 |
|
H6 |
C4 |
H9 |
109.727 |
|
H6 |
C4 |
H10 |
109.743 |
|
H7 |
C3 |
H8 |
106.442 |
|
H9 |
C4 |
H10 |
106.442 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.