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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
CISD/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0027 |
|
0.0000 |
-0.0000 |
1.0027 |
| C2 |
0.0000 |
1.2278 |
0.1001 |
|
1.2205 |
-0.1334 |
0.1001 |
| C3 |
0.0000 |
-1.2278 |
0.1001 |
|
-1.2205 |
0.1334 |
0.1001 |
| C4 |
-1.3495 |
1.7574 |
-0.3016 |
|
1.8936 |
1.1506 |
-0.3016 |
| C5 |
1.3495 |
-1.7574 |
-0.3016 |
|
-1.8936 |
-1.1506 |
-0.3016 |
| O6 |
1.0296 |
1.7015 |
-0.2825 |
|
1.5795 |
-1.2083 |
-0.2825 |
| O7 |
-1.0296 |
-1.7015 |
-0.2825 |
|
-1.5795 |
1.2083 |
-0.2825 |
| H8 |
-0.8910 |
-0.0331 |
1.6201 |
|
0.0639 |
0.8893 |
1.6201 |
| H9 |
0.8910 |
0.0331 |
1.6201 |
|
-0.0639 |
-0.8893 |
1.6201 |
| H10 |
-1.2367 |
2.5224 |
-1.0595 |
|
2.6418 |
0.9554 |
-1.0595 |
| H11 |
-1.9752 |
0.9481 |
-0.6683 |
|
1.1571 |
1.8605 |
-0.6683 |
| H12 |
-1.8470 |
2.1801 |
0.5689 |
|
2.3678 |
1.5992 |
0.5689 |
| H13 |
1.2367 |
-2.5224 |
-1.0595 |
|
-2.6418 |
-0.9554 |
-1.0595 |
| H14 |
1.9752 |
-0.9481 |
-0.6683 |
|
-1.1571 |
-1.8605 |
-0.6683 |
| H15 |
1.8470 |
-2.1801 |
0.5689 |
|
-2.3678 |
-1.5992 |
0.5689 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5238 |
1.5238 |
2.5711 |
2.5711 |
2.3678 |
2.3678 |
1.0845 |
1.0845 |
3.4849 |
2.7554 |
2.8900 |
3.4849 |
2.7554 |
2.8900 |
| C2 |
1.5238 |
| 2.4556 |
1.5043 |
3.3006 |
1.1962 |
3.1284 |
2.1666 |
2.1288 |
2.1331 |
2.1378 |
2.1303 |
4.1156 |
3.0375 |
3.9045 |
| C3 |
1.5238 |
2.4556 |
| 3.3006 |
1.5043 |
3.1284 |
1.1962 |
2.1288 |
2.1666 |
4.1156 |
3.0375 |
3.9045 |
2.1331 |
2.1378 |
2.1303 |
| C4 |
2.5711 |
1.5043 |
3.3006 |
| 4.4315 |
2.3798 |
3.4736 |
2.6663 |
3.4185 |
1.0828 |
1.0866 |
1.0881 |
5.0576 |
4.3021 |
5.1458 |
| C5 |
2.5711 |
3.3006 |
1.5043 |
4.4315 |
| 3.4736 |
2.3798 |
3.4185 |
2.6663 |
5.0576 |
4.3021 |
5.1458 |
1.0828 |
1.0866 |
1.0881 |
| O6 |
2.3678 |
1.1962 |
3.1284 |
2.3798 |
3.4736 |
| 3.9774 |
3.2121 |
2.5343 |
2.5326 |
3.1217 |
3.0379 |
4.2997 |
2.8396 |
4.0570 |
| O7 |
2.3678 |
3.1284 |
1.1962 |
3.4736 |
2.3798 |
3.9774 |
| 2.5343 |
3.2121 |
4.2997 |
2.8396 |
4.0570 |
2.5326 |
3.1217 |
3.0379 |
| H8 |
1.0845 |
2.1666 |
2.1288 |
2.6663 |
3.4185 |
3.2121 |
2.5343 |
| 1.7832 |
3.7190 |
2.7157 |
2.6300 |
4.2314 |
3.7801 |
3.6347 |
| H9 |
1.0845 |
2.1288 |
2.1666 |
3.4185 |
2.6663 |
2.5343 |
3.2121 |
1.7832 |
| 4.2314 |
3.7801 |
3.6347 |
3.7190 |
2.7157 |
2.6300 |
| H10 |
3.4849 |
2.1331 |
4.1156 |
1.0828 |
5.0576 |
2.5326 |
4.2997 |
3.7190 |
4.2314 |
| 1.7823 |
1.7724 |
5.6186 |
4.7449 |
5.8544 |
| H11 |
2.7554 |
2.1378 |
3.0375 |
1.0866 |
4.3021 |
3.1217 |
2.8396 |
2.7157 |
3.7801 |
1.7823 |
| 1.7507 |
4.7449 |
4.3819 |
5.0917 |
| H12 |
2.8900 |
2.1303 |
3.9045 |
1.0881 |
5.1458 |
3.0379 |
4.0570 |
2.6300 |
3.6347 |
1.7724 |
1.7507 |
| 5.8544 |
5.0917 |
5.7146 |
| H13 |
3.4849 |
4.1156 |
2.1331 |
5.0576 |
1.0828 |
4.2997 |
2.5326 |
4.2314 |
3.7190 |
5.6186 |
4.7449 |
5.8544 |
| 1.7823 |
1.7724 |
| H14 |
2.7554 |
3.0375 |
2.1378 |
4.3021 |
1.0866 |
2.8396 |
3.1217 |
3.7801 |
2.7157 |
4.7449 |
4.3819 |
5.0917 |
1.7823 |
| 1.7507 |
| H15 |
2.8900 |
3.9045 |
2.1303 |
5.1458 |
1.0881 |
4.0570 |
3.0379 |
3.6347 |
2.6300 |
5.8544 |
5.0917 |
5.7146 |
1.7724 |
1.7507 |
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Maximum atom distance is 5.8544Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.219 |
|
C1 |
C2 |
O6 |
120.565 |
|
C1 |
C3 |
C5 |
116.219 |
|
C1 |
C3 |
O7 |
120.565 |
|
C2 |
C1 |
C3 |
107.361 |
|
C4 |
C2 |
O6 |
123.185 |
|
C5 |
C3 |
O7 |
123.185 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.211 |
|
C2 |
C1 |
H9 |
108.218 |
|
C2 |
C4 |
H10 |
110.012 |
|
C2 |
C4 |
H11 |
110.150 |
|
C2 |
C4 |
H12 |
109.468 |
|
C3 |
C1 |
H8 |
108.218 |
|
C3 |
C1 |
H9 |
111.211 |
|
C3 |
C5 |
H13 |
110.012 |
|
C3 |
C5 |
H14 |
110.150 |
|
C3 |
C5 |
H15 |
109.468 |
|
H8 |
C1 |
H9 |
110.590 |
|
H10 |
C4 |
H11 |
110.484 |
|
H10 |
C4 |
H12 |
109.459 |
|
H11 |
C4 |
H12 |
107.218 |
|
H13 |
C5 |
H14 |
110.484 |
|
H13 |
C5 |
H15 |
109.459 |
|
H14 |
C5 |
H15 |
107.218 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.