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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/cc-pVDZ
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 |
|
0.1861 |
-0.0001 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4003 |
|
1.4003 |
-0.0005 |
0.0000 |
| C3 |
0.0000 |
1.2914 |
-0.6140 |
|
-0.6140 |
0.0002 |
1.2914 |
| C4 |
0.0000 |
-1.2914 |
-0.6140 |
|
-0.6140 |
0.0002 |
-1.2914 |
| H5 |
-0.0009 |
2.1526 |
0.0668 |
|
0.0668 |
-0.0009 |
2.1526 |
| H6 |
0.0009 |
-2.1526 |
0.0668 |
|
0.0668 |
0.0009 |
-2.1526 |
| H7 |
0.8861 |
1.3366 |
-1.2700 |
|
-1.2697 |
0.8866 |
1.3366 |
| H8 |
-0.8846 |
1.3359 |
-1.2721 |
|
-1.2724 |
-0.8841 |
1.3359 |
| H9 |
-0.8861 |
-1.3366 |
-1.2700 |
|
-1.2704 |
-0.8857 |
-1.3366 |
| H10 |
0.8846 |
-1.3359 |
-1.2721 |
|
-1.2718 |
0.8850 |
-1.3359 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2142 |
1.5192 |
1.5192 |
2.1559 |
2.1559 |
2.1661 |
2.1664 |
2.1661 |
2.1664 |
| O2 |
1.2142 |
| 2.3928 |
2.3928 |
2.5322 |
2.5322 |
3.1149 |
3.1159 |
3.1149 |
3.1159 |
| C3 |
1.5192 |
2.3928 |
| 2.5829 |
1.0978 |
3.5107 |
1.1035 |
1.1034 |
2.8499 |
2.8493 |
| C4 |
1.5192 |
2.3928 |
2.5829 |
| 3.5107 |
1.0978 |
2.8499 |
2.8493 |
1.1035 |
1.1034 |
| H5 |
2.1559 |
2.5322 |
1.0978 |
3.5107 |
| 4.3052 |
1.8000 |
1.8002 |
3.8400 |
3.8401 |
| H6 |
2.1559 |
2.5322 |
3.5107 |
1.0978 |
4.3052 |
| 3.8400 |
3.8401 |
1.8000 |
1.8002 |
| H7 |
2.1661 |
3.1149 |
1.1035 |
2.8499 |
1.8000 |
3.8400 |
| 1.7707 |
3.2073 |
2.6725 |
| H8 |
2.1664 |
3.1159 |
1.1034 |
2.8493 |
1.8002 |
3.8401 |
1.7707 |
| 2.6725 |
3.2044 |
| H9 |
2.1661 |
3.1149 |
2.8499 |
1.1035 |
3.8400 |
1.8000 |
3.2073 |
2.6725 |
| 1.7707 |
| H10 |
2.1664 |
3.1159 |
2.8493 |
1.1034 |
3.8401 |
1.8002 |
2.6725 |
3.2044 |
1.7707 |
|
Maximum atom distance is 4.3052Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.780 |
|
O2 |
C1 |
C4 |
121.780 |
|
C3 |
C1 |
C4 |
116.440 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.888 |
|
C1 |
C3 |
H7 |
110.359 |
|
C1 |
C3 |
H8 |
110.387 |
|
C1 |
C4 |
H6 |
109.888 |
|
C1 |
C4 |
H9 |
110.359 |
|
C1 |
C4 |
H10 |
110.387 |
|
H5 |
C3 |
H7 |
109.711 |
|
H5 |
C3 |
H8 |
109.733 |
|
H6 |
C4 |
H9 |
109.711 |
|
H6 |
C4 |
H10 |
109.733 |
|
H7 |
C3 |
H8 |
106.712 |
|
H9 |
C4 |
H10 |
106.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.