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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
MP2/6-31G(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 |
1.0432 |
|
-0.0000 |
0.0000 |
1.0432 |
| C2 |
0.0000 |
1.2092 |
0.1103 |
|
1.2002 |
-0.1473 |
0.1103 |
| C3 |
0.0000 |
-1.2092 |
0.1103 |
|
-1.2002 |
0.1473 |
0.1103 |
| C4 |
-1.3631 |
1.6905 |
-0.3138 |
|
1.8440 |
1.1470 |
-0.3138 |
| C5 |
1.3631 |
-1.6905 |
-0.3138 |
|
-1.8440 |
-1.1470 |
-0.3138 |
| O6 |
1.0417 |
1.6871 |
-0.2952 |
|
1.5476 |
-1.2395 |
-0.2952 |
| O7 |
-1.0417 |
-1.6871 |
-0.2952 |
|
-1.5476 |
1.2395 |
-0.2952 |
| H8 |
-0.9016 |
-0.0289 |
1.6546 |
|
0.0811 |
0.8984 |
1.6546 |
| H9 |
0.9016 |
0.0289 |
1.6546 |
|
-0.0811 |
-0.8984 |
1.6546 |
| H10 |
-1.2739 |
2.4230 |
-1.1132 |
|
2.5602 |
0.9692 |
-1.1132 |
| H11 |
-1.9646 |
0.8359 |
-0.6328 |
|
1.0691 |
1.8481 |
-0.6328 |
| H12 |
-1.8706 |
2.1392 |
0.5438 |
|
2.3512 |
1.5960 |
0.5438 |
| H13 |
1.2739 |
-2.4230 |
-1.1132 |
|
-2.5602 |
-0.9692 |
-1.1132 |
| H14 |
1.9646 |
-0.8359 |
-0.6328 |
|
-1.0691 |
-1.8481 |
-0.6328 |
| H15 |
1.8706 |
-2.1392 |
0.5438 |
|
-2.3512 |
-1.5960 |
0.5438 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5272 |
1.5272 |
2.5608 |
2.5608 |
2.3922 |
2.3922 |
1.0897 |
1.0897 |
3.4848 |
2.7143 |
2.8853 |
3.4848 |
2.7143 |
2.8853 |
| C2 |
1.5272 |
| 2.4183 |
1.5066 |
3.2321 |
1.2158 |
3.1045 |
2.1750 |
2.1426 |
2.1432 |
2.1333 |
2.1336 |
4.0389 |
2.9316 |
3.8599 |
| C3 |
1.5272 |
2.4183 |
| 3.2321 |
1.5066 |
3.1045 |
1.2158 |
2.1426 |
2.1750 |
4.0389 |
2.9316 |
3.8599 |
2.1432 |
2.1333 |
2.1336 |
| C4 |
2.5608 |
1.5066 |
3.2321 |
| 4.3433 |
2.4049 |
3.3929 |
2.6541 |
3.4299 |
1.0879 |
1.0926 |
1.0929 |
4.9512 |
4.1903 |
5.0852 |
| C5 |
2.5608 |
3.2321 |
1.5066 |
4.3433 |
| 3.3929 |
2.4049 |
3.4299 |
2.6541 |
4.9512 |
4.1903 |
5.0852 |
1.0879 |
1.0926 |
1.0929 |
| O6 |
2.3922 |
1.2158 |
3.1045 |
2.4049 |
3.3929 |
| 3.9656 |
3.2439 |
2.5633 |
2.5638 |
3.1427 |
3.0643 |
4.1972 |
2.7076 |
4.0039 |
| O7 |
2.3922 |
3.1045 |
1.2158 |
3.3929 |
2.4049 |
3.9656 |
| 2.5633 |
3.2439 |
4.1972 |
2.7076 |
4.0039 |
2.5638 |
3.1427 |
3.0643 |
| H8 |
1.0897 |
2.1750 |
2.1426 |
2.6541 |
3.4299 |
3.2439 |
2.5633 |
| 1.8041 |
3.7164 |
2.6665 |
2.6218 |
4.2574 |
3.7548 |
3.6568 |
| H9 |
1.0897 |
2.1426 |
2.1750 |
3.4299 |
2.6541 |
2.5633 |
3.2439 |
1.8041 |
| 4.2574 |
3.7548 |
3.6568 |
3.7164 |
2.6665 |
2.6218 |
| H10 |
3.4848 |
2.1432 |
4.0389 |
1.0879 |
4.9512 |
2.5638 |
4.1972 |
3.7164 |
4.2574 |
| 1.7963 |
1.7839 |
5.4750 |
4.6195 |
5.7834 |
| H11 |
2.7143 |
2.1333 |
2.9316 |
1.0926 |
4.1903 |
3.1427 |
2.7076 |
2.6665 |
3.7548 |
1.7963 |
| 1.7583 |
4.6195 |
4.2700 |
4.9944 |
| H12 |
2.8853 |
2.1336 |
3.8599 |
1.0929 |
5.0852 |
3.0643 |
4.0039 |
2.6218 |
3.6568 |
1.7839 |
1.7583 |
| 5.7834 |
4.9944 |
5.6834 |
| H13 |
3.4848 |
4.0389 |
2.1432 |
4.9512 |
1.0879 |
4.1972 |
2.5638 |
4.2574 |
3.7164 |
5.4750 |
4.6195 |
5.7834 |
| 1.7963 |
1.7839 |
| H14 |
2.7143 |
2.9316 |
2.1333 |
4.1903 |
1.0926 |
2.7076 |
3.1427 |
3.7548 |
2.6665 |
4.6195 |
4.2700 |
4.9944 |
1.7963 |
| 1.7583 |
| H15 |
2.8853 |
3.8599 |
2.1336 |
5.0852 |
1.0929 |
4.0039 |
3.0643 |
3.6568 |
2.6218 |
5.7834 |
4.9944 |
5.6834 |
1.7839 |
1.7583 |
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Maximum atom distance is 5.7834Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.147 |
|
C1 |
C2 |
O6 |
120.997 |
|
C1 |
C3 |
C5 |
115.147 |
|
C1 |
C3 |
O7 |
120.997 |
|
C2 |
C1 |
C3 |
104.699 |
|
C4 |
C2 |
O6 |
123.764 |
|
C5 |
C3 |
O7 |
123.764 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.329 |
|
C2 |
C1 |
H9 |
108.765 |
|
C2 |
C4 |
H10 |
110.353 |
|
C2 |
C4 |
H11 |
109.289 |
|
C2 |
C4 |
H12 |
109.293 |
|
C3 |
C1 |
H8 |
108.765 |
|
C3 |
C1 |
H9 |
111.329 |
|
C3 |
C5 |
H13 |
110.353 |
|
C3 |
C5 |
H14 |
109.289 |
|
C3 |
C5 |
H15 |
109.293 |
|
H8 |
C1 |
H9 |
111.744 |
|
H10 |
C4 |
H11 |
110.934 |
|
H10 |
C4 |
H12 |
109.771 |
|
H11 |
C4 |
H12 |
107.132 |
|
H13 |
C5 |
H14 |
110.934 |
|
H13 |
C5 |
H15 |
109.771 |
|
H14 |
C5 |
H15 |
107.132 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.