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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
PBEPBE/daug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1843 |
|
0.1843 |
-0.0003 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4051 |
|
1.4051 |
-0.0021 |
0.0000 |
| C3 |
0.0000 |
1.2888 |
-0.6148 |
|
-0.6148 |
0.0009 |
1.2888 |
| C4 |
0.0000 |
-1.2888 |
-0.6148 |
|
-0.6148 |
0.0009 |
-1.2888 |
| H5 |
0.0677 |
2.1508 |
0.0566 |
|
0.0567 |
0.0676 |
2.1508 |
| H6 |
-0.0677 |
-2.1508 |
0.0566 |
|
0.0565 |
-0.0678 |
-2.1508 |
| H7 |
0.8370 |
1.3017 |
-1.3290 |
|
-1.3277 |
0.8390 |
1.3017 |
| H8 |
-0.9222 |
1.3589 |
-1.2121 |
|
-1.2135 |
-0.9204 |
1.3589 |
| H9 |
-0.8370 |
-1.3017 |
-1.3290 |
|
-1.3303 |
-0.8350 |
-1.3017 |
| H10 |
0.9222 |
-1.3589 |
-1.2121 |
|
-1.2108 |
0.9240 |
-1.3589 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2208 |
1.5164 |
1.5164 |
2.1557 |
2.1557 |
2.1645 |
2.1557 |
2.1645 |
2.1557 |
| O2 |
1.2208 |
| 2.3961 |
2.3961 |
2.5395 |
2.5395 |
3.1417 |
3.0898 |
3.1417 |
3.0898 |
| C3 |
1.5164 |
2.3961 |
| 2.5776 |
1.0948 |
3.5052 |
1.1003 |
1.1010 |
2.8144 |
2.8666 |
| C4 |
1.5164 |
2.3961 |
2.5776 |
| 3.5052 |
1.0948 |
2.8144 |
2.8666 |
1.1003 |
1.1010 |
| H5 |
2.1557 |
2.5395 |
1.0948 |
3.5052 |
| 4.3038 |
1.7980 |
1.7936 |
3.8286 |
3.8286 |
| H6 |
2.1557 |
2.5395 |
3.5052 |
1.0948 |
4.3038 |
| 3.8286 |
3.8286 |
1.7980 |
1.7936 |
| H7 |
2.1645 |
3.1417 |
1.1003 |
2.8144 |
1.7980 |
3.8286 |
| 1.7640 |
3.0951 |
2.6645 |
| H8 |
2.1557 |
3.0898 |
1.1010 |
2.8666 |
1.7936 |
3.8286 |
1.7640 |
| 2.6645 |
3.2845 |
| H9 |
2.1645 |
3.1417 |
2.8144 |
1.1003 |
3.8286 |
1.7980 |
3.0951 |
2.6645 |
| 1.7640 |
| H10 |
2.1557 |
3.0898 |
2.8666 |
1.1010 |
3.8286 |
1.7936 |
2.6645 |
3.2845 |
1.7640 |
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Maximum atom distance is 4.3038Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.801 |
|
O2 |
C1 |
C4 |
121.801 |
|
C3 |
C1 |
C4 |
116.397 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.242 |
|
C1 |
C3 |
H7 |
110.608 |
|
C1 |
C3 |
H8 |
109.877 |
|
C1 |
C4 |
H6 |
110.242 |
|
C1 |
C4 |
H9 |
110.608 |
|
C1 |
C4 |
H10 |
109.877 |
|
H5 |
C3 |
H7 |
109.988 |
|
H5 |
C3 |
H8 |
109.539 |
|
H6 |
C4 |
H9 |
109.988 |
|
H6 |
C4 |
H10 |
109.539 |
|
H7 |
C3 |
H8 |
106.514 |
|
H9 |
C4 |
H10 |
106.514 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.