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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*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1861 |
|
0.0000 |
0.1861 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4115 |
|
0.0000 |
1.4115 |
0.0000 |
| C3 |
0.0000 |
1.2939 |
-0.6184 |
|
1.2939 |
-0.6184 |
0.0000 |
| C4 |
0.0000 |
-1.2939 |
-0.6184 |
|
-1.2939 |
-0.6184 |
0.0000 |
| H5 |
0.0004 |
2.1579 |
0.0614 |
|
2.1579 |
0.0614 |
0.0004 |
| H6 |
-0.0004 |
-2.1579 |
0.0614 |
|
-2.1579 |
0.0614 |
-0.0004 |
| H7 |
0.8856 |
1.3411 |
-1.2780 |
|
1.3411 |
-1.2780 |
0.8856 |
| H8 |
-0.8860 |
1.3415 |
-1.2775 |
|
1.3415 |
-1.2775 |
-0.8860 |
| H9 |
-0.8856 |
-1.3411 |
-1.2780 |
|
-1.3411 |
-1.2780 |
-0.8856 |
| H10 |
0.8860 |
-1.3415 |
-1.2775 |
|
-1.3415 |
-1.2775 |
0.8860 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2254 |
1.5236 |
1.5236 |
2.1615 |
2.1615 |
2.1741 |
2.1741 |
2.1741 |
2.1741 |
| O2 |
1.2254 |
| 2.4072 |
2.4072 |
2.5455 |
2.5455 |
3.1331 |
3.1329 |
3.1331 |
3.1329 |
| C3 |
1.5236 |
2.4072 |
| 2.5878 |
1.0994 |
3.5181 |
1.1053 |
1.1053 |
2.8570 |
2.8574 |
| C4 |
1.5236 |
2.4072 |
2.5878 |
| 3.5181 |
1.0994 |
2.8570 |
2.8574 |
1.1053 |
1.1053 |
| H5 |
2.1615 |
2.5455 |
1.0994 |
3.5181 |
| 4.3159 |
1.8013 |
1.8014 |
3.8500 |
3.8500 |
| H6 |
2.1615 |
2.5455 |
3.5181 |
1.0994 |
4.3159 |
| 3.8500 |
3.8500 |
1.8013 |
1.8014 |
| H7 |
2.1741 |
3.1331 |
1.1053 |
2.8570 |
1.8013 |
3.8500 |
| 1.7716 |
3.2143 |
2.6826 |
| H8 |
2.1741 |
3.1329 |
1.1053 |
2.8574 |
1.8014 |
3.8500 |
1.7716 |
| 2.6826 |
3.2153 |
| H9 |
2.1741 |
3.1331 |
2.8570 |
1.1053 |
3.8500 |
1.8013 |
3.2143 |
2.6826 |
| 1.7716 |
| H10 |
2.1741 |
3.1329 |
2.8574 |
1.1053 |
3.8500 |
1.8014 |
2.6826 |
3.2153 |
1.7716 |
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Maximum atom distance is 4.3159Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.873 |
|
O2 |
C1 |
C4 |
121.873 |
|
C3 |
C1 |
C4 |
116.253 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.932 |
|
C1 |
C3 |
H7 |
110.572 |
|
C1 |
C3 |
H8 |
110.575 |
|
C1 |
C4 |
H6 |
109.932 |
|
C1 |
C4 |
H9 |
110.572 |
|
C1 |
C4 |
H10 |
110.575 |
|
H5 |
C3 |
H7 |
109.580 |
|
H5 |
C3 |
H8 |
109.583 |
|
H6 |
C4 |
H9 |
109.580 |
|
H6 |
C4 |
H10 |
109.583 |
|
H7 |
C3 |
H8 |
106.538 |
|
H9 |
C4 |
H10 |
106.538 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.