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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
BLYP/aug-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 |
0.9981 |
|
0.0000 |
0.0000 |
0.9981 |
| C2 |
0.0000 |
1.2580 |
0.0983 |
|
1.2493 |
-0.1471 |
0.0983 |
| C3 |
0.0000 |
-1.2580 |
0.0983 |
|
-1.2493 |
0.1471 |
0.0983 |
| C4 |
-1.3614 |
1.7970 |
-0.3001 |
|
1.6255 |
-1.5623 |
-0.3001 |
| C5 |
1.3614 |
-1.7970 |
-0.3001 |
|
-1.6255 |
1.5623 |
-0.3001 |
| O6 |
1.0502 |
1.7526 |
-0.2824 |
|
1.8634 |
0.8380 |
-0.2824 |
| O7 |
-1.0502 |
-1.7526 |
-0.2824 |
|
-1.8634 |
-0.8380 |
-0.2824 |
| H8 |
-0.9007 |
-0.0313 |
1.6185 |
|
-0.1365 |
-0.8909 |
1.6185 |
| H9 |
0.9007 |
0.0313 |
1.6185 |
|
0.1365 |
0.8909 |
1.6185 |
| H10 |
-1.2541 |
2.5829 |
-1.0519 |
|
2.4184 |
-1.5476 |
-1.0519 |
| H11 |
-1.9955 |
0.9838 |
-0.6779 |
|
0.7436 |
-2.0969 |
-0.6779 |
| H12 |
-1.8678 |
2.2039 |
0.5867 |
|
1.9703 |
-2.1128 |
0.5867 |
| H13 |
1.2541 |
-2.5829 |
-1.0519 |
|
-2.4184 |
1.5476 |
-1.0519 |
| H14 |
1.9955 |
-0.9838 |
-0.6779 |
|
-0.7436 |
2.0969 |
-0.6779 |
| H15 |
1.8678 |
-2.2039 |
0.5867 |
|
-1.9703 |
2.1128 |
0.5867 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5466 |
1.5466 |
2.6015 |
2.6015 |
2.4112 |
2.4112 |
1.0942 |
1.0942 |
3.5279 |
2.7855 |
2.9181 |
3.5279 |
2.7855 |
2.9181 |
| C2 |
1.5466 |
| 2.5159 |
1.5175 |
3.3683 |
1.2217 |
3.2111 |
2.1873 |
2.1510 |
2.1567 |
2.1586 |
2.1499 |
4.2009 |
3.1000 |
3.9638 |
| C3 |
1.5466 |
2.5159 |
| 3.3683 |
1.5175 |
3.2111 |
1.2217 |
2.1510 |
2.1873 |
4.2009 |
3.1000 |
3.9638 |
2.1567 |
2.1586 |
2.1499 |
| C4 |
2.6015 |
1.5175 |
3.3683 |
| 4.5090 |
2.4121 |
3.5633 |
2.6900 |
3.4519 |
1.0928 |
1.0982 |
1.0993 |
5.1565 |
4.3755 |
5.2175 |
| C5 |
2.6015 |
3.3683 |
1.5175 |
4.5090 |
| 3.5633 |
2.4121 |
3.4519 |
2.6900 |
5.1565 |
4.3755 |
5.2175 |
1.0928 |
1.0982 |
1.0993 |
| O6 |
2.4112 |
1.2217 |
3.2111 |
2.4121 |
3.5633 |
| 4.0863 |
3.2561 |
2.5687 |
2.5674 |
3.1661 |
3.0780 |
4.4079 |
2.9220 |
4.1325 |
| O7 |
2.4112 |
3.2111 |
1.2217 |
3.5633 |
2.4121 |
4.0863 |
| 2.5687 |
3.2561 |
4.4079 |
2.9220 |
4.1325 |
2.5674 |
3.1661 |
3.0780 |
| H8 |
1.0942 |
2.1873 |
2.1510 |
2.6900 |
3.4519 |
3.2561 |
2.5687 |
| 1.8026 |
3.7536 |
2.7390 |
2.6450 |
4.2760 |
3.8169 |
3.6674 |
| H9 |
1.0942 |
2.1510 |
2.1873 |
3.4519 |
2.6900 |
2.5687 |
3.2561 |
1.8026 |
| 4.2760 |
3.8169 |
3.6674 |
3.7536 |
2.7390 |
2.6450 |
| H10 |
3.5279 |
2.1567 |
4.2009 |
1.0928 |
5.1565 |
2.5674 |
4.4079 |
3.7536 |
4.2760 |
| 1.8018 |
1.7904 |
5.7425 |
4.8396 |
5.9452 |
| H11 |
2.7855 |
2.1586 |
3.1000 |
1.0982 |
4.3755 |
3.1661 |
2.9220 |
2.7390 |
3.8169 |
1.8018 |
| 1.7619 |
4.8396 |
4.4498 |
5.1659 |
| H12 |
2.9181 |
2.1499 |
3.9638 |
1.0993 |
5.2175 |
3.0780 |
4.1325 |
2.6450 |
3.6674 |
1.7904 |
1.7619 |
| 5.9452 |
5.1659 |
5.7779 |
| H13 |
3.5279 |
4.2009 |
2.1567 |
5.1565 |
1.0928 |
4.4079 |
2.5674 |
4.2760 |
3.7536 |
5.7425 |
4.8396 |
5.9452 |
| 1.8018 |
1.7904 |
| H14 |
2.7855 |
3.1000 |
2.1586 |
4.3755 |
1.0982 |
2.9220 |
3.1661 |
3.8169 |
2.7390 |
4.8396 |
4.4498 |
5.1659 |
1.8018 |
| 1.7619 |
| H15 |
2.9181 |
3.9638 |
2.1499 |
5.2175 |
1.0993 |
4.1325 |
3.0780 |
3.6674 |
2.6450 |
5.9452 |
5.1659 |
5.7779 |
1.7904 |
1.7619 |
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Maximum atom distance is 5.9452Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.211 |
|
C1 |
C2 |
O6 |
120.702 |
|
C1 |
C3 |
C5 |
116.211 |
|
C1 |
C3 |
O7 |
120.702 |
|
C2 |
C1 |
C3 |
108.851 |
|
C4 |
C2 |
O6 |
123.065 |
|
C5 |
C3 |
O7 |
123.065 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
110.680 |
|
C2 |
C1 |
H9 |
107.852 |
|
C2 |
C4 |
H10 |
110.363 |
|
C2 |
C4 |
H11 |
110.198 |
|
C2 |
C4 |
H12 |
109.451 |
|
C3 |
C1 |
H8 |
107.852 |
|
C3 |
C1 |
H9 |
110.680 |
|
C3 |
C5 |
H13 |
110.363 |
|
C3 |
C5 |
H14 |
110.198 |
|
C3 |
C5 |
H15 |
109.451 |
|
H8 |
C1 |
H9 |
110.917 |
|
H10 |
C4 |
H11 |
110.641 |
|
H10 |
C4 |
H12 |
109.515 |
|
H11 |
C4 |
H12 |
106.592 |
|
H13 |
C5 |
H14 |
110.641 |
|
H13 |
C5 |
H15 |
109.515 |
|
H14 |
C5 |
H15 |
106.592 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.