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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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Geometry for C5H8O2 (Acetylacetone)
1A C2
1910171554
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 INChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N
QCISD/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 |
1.0200 |
|
-0.0000 |
0.0000 |
1.0200 |
| C2 |
0.0000 |
1.2358 |
0.1043 |
|
1.2241 |
-0.1694 |
0.1043 |
| C3 |
0.0000 |
-1.2358 |
0.1043 |
|
-1.2241 |
0.1694 |
0.1043 |
| C4 |
-1.3695 |
1.7509 |
-0.3011 |
|
1.5466 |
-1.5966 |
-0.3011 |
| C5 |
1.3695 |
-1.7509 |
-0.3011 |
|
-1.5466 |
1.5966 |
-0.3011 |
| O6 |
1.0448 |
1.7180 |
-0.2961 |
|
1.8450 |
0.7994 |
-0.2961 |
| O7 |
-1.0448 |
-1.7180 |
-0.2961 |
|
-1.8450 |
-0.7994 |
-0.2961 |
| H8 |
-0.9077 |
-0.0299 |
1.6444 |
|
-0.1540 |
-0.8951 |
1.6444 |
| H9 |
0.9077 |
0.0299 |
1.6444 |
|
0.1540 |
0.8951 |
1.6444 |
| H10 |
-1.2705 |
2.5143 |
-1.0881 |
|
2.3165 |
-1.6032 |
-1.0881 |
| H11 |
-1.9924 |
0.9069 |
-0.6486 |
|
0.6253 |
-2.0979 |
-0.6486 |
| H12 |
-1.8708 |
2.1883 |
0.5823 |
|
1.9112 |
-2.1530 |
0.5823 |
| H13 |
1.2705 |
-2.5143 |
-1.0881 |
|
-2.3165 |
1.6032 |
-1.0881 |
| H14 |
1.9924 |
-0.9069 |
-0.6486 |
|
-0.6253 |
2.0979 |
-0.6486 |
| H15 |
1.8708 |
-2.1883 |
0.5823 |
|
-1.9112 |
2.1530 |
0.5823 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5380 |
1.5380 |
2.5858 |
2.5858 |
2.4031 |
2.4031 |
1.1022 |
1.1022 |
3.5185 |
2.7525 |
2.9120 |
3.5185 |
2.7525 |
2.9120 |
| C2 |
1.5380 |
| 2.4715 |
1.5183 |
3.3106 |
1.2184 |
3.1585 |
2.1903 |
2.1564 |
2.1612 |
2.1552 |
2.1530 |
4.1351 |
3.0212 |
3.9309 |
| C3 |
1.5380 |
2.4715 |
| 3.3106 |
1.5183 |
3.1585 |
1.2184 |
2.1564 |
2.1903 |
4.1351 |
3.0212 |
3.9309 |
2.1612 |
2.1552 |
2.1530 |
| C4 |
2.5858 |
1.5183 |
3.3106 |
| 4.4457 |
2.4145 |
3.4840 |
2.6776 |
3.4544 |
1.1009 |
1.1050 |
1.1058 |
5.0775 |
4.2996 |
5.1765 |
| C5 |
2.5858 |
3.3106 |
1.5183 |
4.4457 |
| 3.4840 |
2.4145 |
3.4544 |
2.6776 |
5.0775 |
4.2996 |
5.1765 |
1.1009 |
1.1050 |
1.1058 |
| O6 |
2.4031 |
1.2184 |
3.1585 |
2.4145 |
3.4840 |
| 4.0214 |
3.2608 |
2.5756 |
2.5733 |
3.1633 |
3.0811 |
4.3117 |
2.8129 |
4.0881 |
| O7 |
2.4031 |
3.1585 |
1.2184 |
3.4840 |
2.4145 |
4.0214 |
| 2.5756 |
3.2608 |
4.3117 |
2.8129 |
4.0881 |
2.5733 |
3.1633 |
3.0811 |
| H8 |
1.1022 |
2.1903 |
2.1564 |
2.6776 |
3.4544 |
3.2608 |
2.5756 |
| 1.8164 |
3.7511 |
2.7041 |
2.6411 |
4.2876 |
3.7997 |
3.6751 |
| H9 |
1.1022 |
2.1564 |
2.1903 |
3.4544 |
2.6776 |
2.5756 |
3.2608 |
1.8164 |
| 4.2876 |
3.7997 |
3.6751 |
3.7511 |
2.7041 |
2.6411 |
| H10 |
3.5185 |
2.1612 |
4.1351 |
1.1009 |
5.0775 |
2.5733 |
4.3117 |
3.7511 |
4.2876 |
| 1.8161 |
1.8046 |
5.6342 |
4.7481 |
5.8968 |
| H11 |
2.7525 |
2.1552 |
3.0212 |
1.1050 |
4.2996 |
3.1633 |
2.8129 |
2.7041 |
3.7997 |
1.8161 |
| 1.7810 |
4.7481 |
4.3782 |
5.1009 |
| H12 |
2.9120 |
2.1530 |
3.9309 |
1.1058 |
5.1765 |
3.0811 |
4.0881 |
2.6411 |
3.6751 |
1.8046 |
1.7810 |
| 5.8968 |
5.1009 |
5.7578 |
| H13 |
3.5185 |
4.1351 |
2.1612 |
5.0775 |
1.1009 |
4.3117 |
2.5733 |
4.2876 |
3.7511 |
5.6342 |
4.7481 |
5.8968 |
| 1.8161 |
1.8046 |
| H14 |
2.7525 |
3.0212 |
2.1552 |
4.2996 |
1.1050 |
2.8129 |
3.1633 |
3.7997 |
2.7041 |
4.7481 |
4.3782 |
5.1009 |
1.8161 |
| 1.7810 |
| H15 |
2.9120 |
3.9309 |
2.1530 |
5.1765 |
1.1058 |
4.0881 |
3.0811 |
3.6751 |
2.6411 |
5.8968 |
5.1009 |
5.7578 |
1.8046 |
1.7810 |
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Maximum atom distance is 5.8968Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.567 |
|
C1 |
C2 |
O6 |
120.909 |
|
C1 |
C3 |
C5 |
115.567 |
|
C1 |
C3 |
O7 |
120.909 |
|
C2 |
C1 |
C3 |
106.925 |
|
C4 |
C2 |
O6 |
123.465 |
|
C5 |
C3 |
O7 |
123.465 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.043 |
|
C2 |
C1 |
H9 |
108.391 |
|
C2 |
C4 |
H10 |
110.185 |
|
C2 |
C4 |
H11 |
109.468 |
|
C2 |
C4 |
H12 |
109.252 |
|
C3 |
C1 |
H8 |
108.391 |
|
C3 |
C1 |
H9 |
111.043 |
|
C3 |
C5 |
H13 |
110.185 |
|
C3 |
C5 |
H14 |
109.468 |
|
C3 |
C5 |
H15 |
109.252 |
|
H8 |
C1 |
H9 |
110.982 |
|
H10 |
C4 |
H11 |
110.825 |
|
H10 |
C4 |
H12 |
109.726 |
|
H11 |
C4 |
H12 |
107.327 |
|
H13 |
C5 |
H14 |
110.825 |
|
H13 |
C5 |
H15 |
109.726 |
|
H14 |
C5 |
H15 |
107.327 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.