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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
HF/CEP-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9922 |
|
-0.0000 |
0.0000 |
0.9922 |
| C2 |
0.0000 |
1.2544 |
0.1037 |
|
1.2449 |
-0.1539 |
0.1037 |
| C3 |
0.0000 |
-1.2544 |
0.1037 |
|
-1.2449 |
0.1539 |
0.1037 |
| C4 |
-1.3460 |
1.8101 |
-0.3324 |
|
1.6313 |
-1.5579 |
-0.3324 |
| C5 |
1.3460 |
-1.8101 |
-0.3324 |
|
-1.6313 |
1.5579 |
-0.3324 |
| O6 |
1.0683 |
1.7630 |
-0.2419 |
|
1.8807 |
0.8440 |
-0.2419 |
| O7 |
-1.0683 |
-1.7630 |
-0.2419 |
|
-1.8807 |
-0.8440 |
-0.2419 |
| H8 |
-0.8893 |
-0.0231 |
1.6117 |
|
-0.1320 |
-0.8797 |
1.6117 |
| H9 |
0.8893 |
0.0231 |
1.6117 |
|
0.1320 |
0.8797 |
1.6117 |
| H10 |
-1.2010 |
2.6070 |
-1.0537 |
|
2.4400 |
-1.5117 |
-1.0537 |
| H11 |
-1.9603 |
1.0222 |
-0.7639 |
|
0.7740 |
-2.0708 |
-0.7639 |
| H12 |
-1.8772 |
2.2011 |
0.5359 |
|
1.9542 |
-2.1330 |
0.5359 |
| H13 |
1.2010 |
-2.6070 |
-1.0537 |
|
-2.4400 |
1.5117 |
-1.0537 |
| H14 |
1.9603 |
-1.0222 |
-0.7639 |
|
-0.7740 |
2.0708 |
-0.7639 |
| H15 |
1.8772 |
-2.2011 |
0.5359 |
|
-1.9542 |
2.1330 |
0.5359 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5372 |
1.5372 |
2.6159 |
2.6159 |
2.4026 |
2.4026 |
1.0840 |
1.0840 |
3.5249 |
2.8234 |
2.9286 |
3.5249 |
2.8234 |
2.9286 |
| C2 |
1.5372 |
| 2.5088 |
1.5201 |
3.3753 |
1.2326 |
3.2195 |
2.1673 |
2.1403 |
2.1474 |
2.1562 |
2.1463 |
4.2062 |
3.1270 |
3.9561 |
| C3 |
1.5372 |
2.5088 |
| 3.3753 |
1.5201 |
3.2195 |
1.2326 |
2.1403 |
2.1673 |
4.2062 |
3.1270 |
3.9561 |
2.1474 |
2.1562 |
2.1463 |
| C4 |
2.6159 |
1.5201 |
3.3753 |
| 4.5114 |
2.4165 |
3.5850 |
2.7108 |
3.4597 |
1.0847 |
1.0882 |
1.0904 |
5.1496 |
4.3749 |
5.2184 |
| C5 |
2.6159 |
3.3753 |
1.5201 |
4.5114 |
| 3.5850 |
2.4165 |
3.4597 |
2.7108 |
5.1496 |
4.3749 |
5.2184 |
1.0847 |
1.0882 |
1.0904 |
| O6 |
2.4026 |
1.2326 |
3.2195 |
2.4165 |
3.5850 |
| 4.1228 |
3.2339 |
2.5485 |
2.5537 |
3.1613 |
3.0778 |
4.4467 |
2.9707 |
4.1198 |
| O7 |
2.4026 |
3.2195 |
1.2326 |
3.5850 |
2.4165 |
4.1228 |
| 2.5485 |
3.2339 |
4.4467 |
2.9707 |
4.1198 |
2.5537 |
3.1613 |
3.0778 |
| H8 |
1.0840 |
2.1673 |
2.1403 |
2.7108 |
3.4597 |
3.2339 |
2.5485 |
| 1.7792 |
3.7576 |
2.8077 |
2.6609 |
4.2603 |
3.8421 |
3.6816 |
| H9 |
1.0840 |
2.1403 |
2.1673 |
3.4597 |
2.7108 |
2.5485 |
3.2339 |
1.7792 |
| 4.2603 |
3.8421 |
3.6816 |
3.7576 |
2.8077 |
2.6609 |
| H10 |
3.5249 |
2.1474 |
4.2062 |
1.0847 |
5.1496 |
2.5537 |
4.4467 |
3.7576 |
4.2603 |
| 1.7810 |
1.7745 |
5.7406 |
4.8217 |
5.9262 |
| H11 |
2.8234 |
2.1562 |
3.1270 |
1.0882 |
4.3749 |
3.1613 |
2.9707 |
2.8077 |
3.8421 |
1.7810 |
| 1.7567 |
4.8217 |
4.4216 |
5.1774 |
| H12 |
2.9286 |
2.1463 |
3.9561 |
1.0904 |
5.2184 |
3.0778 |
4.1198 |
2.6609 |
3.6816 |
1.7745 |
1.7567 |
| 5.9262 |
5.1774 |
5.7857 |
| H13 |
3.5249 |
4.2062 |
2.1474 |
5.1496 |
1.0847 |
4.4467 |
2.5537 |
4.2603 |
3.7576 |
5.7406 |
4.8217 |
5.9262 |
| 1.7810 |
1.7745 |
| H14 |
2.8234 |
3.1270 |
2.1562 |
4.3749 |
1.0882 |
2.9707 |
3.1613 |
3.8421 |
2.8077 |
4.8217 |
4.4216 |
5.1774 |
1.7810 |
| 1.7567 |
| H15 |
2.9286 |
3.9561 |
2.1463 |
5.2184 |
1.0904 |
4.1198 |
3.0778 |
3.6816 |
2.6609 |
5.9262 |
5.1774 |
5.7857 |
1.7745 |
1.7567 |
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Maximum atom distance is 5.9262Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
117.653 |
|
C1 |
C2 |
O6 |
119.915 |
|
C1 |
C3 |
C5 |
117.653 |
|
C1 |
C3 |
O7 |
119.915 |
|
C2 |
C1 |
C3 |
109.377 |
|
C4 |
C2 |
O6 |
122.426 |
|
C5 |
C3 |
O7 |
122.426 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
110.348 |
|
C2 |
C1 |
H9 |
108.235 |
|
C2 |
C4 |
H10 |
109.936 |
|
C2 |
C4 |
H11 |
110.420 |
|
C2 |
C4 |
H12 |
109.514 |
|
C3 |
C1 |
H8 |
108.235 |
|
C3 |
C1 |
H9 |
110.348 |
|
C3 |
C5 |
H13 |
109.936 |
|
C3 |
C5 |
H14 |
110.420 |
|
C3 |
C5 |
H15 |
109.514 |
|
H8 |
C1 |
H9 |
110.296 |
|
H10 |
C4 |
H11 |
110.097 |
|
H10 |
C4 |
H12 |
109.348 |
|
H11 |
C4 |
H12 |
107.483 |
|
H13 |
C5 |
H14 |
110.097 |
|
H13 |
C5 |
H15 |
109.348 |
|
H14 |
C5 |
H15 |
107.483 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.