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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/LANL2DZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9842 |
|
0.0000 |
-0.0000 |
0.9842 |
| C2 |
0.0000 |
1.2478 |
0.1022 |
|
1.2335 |
-0.1883 |
0.1022 |
| C3 |
0.0000 |
-1.2478 |
0.1022 |
|
-1.2335 |
0.1883 |
0.1022 |
| C4 |
-1.3374 |
1.7971 |
-0.3272 |
|
1.9784 |
1.0509 |
-0.3272 |
| C5 |
1.3374 |
-1.7971 |
-0.3272 |
|
-1.9784 |
-1.0509 |
-0.3272 |
| O6 |
1.0597 |
1.7535 |
-0.2428 |
|
1.5735 |
-1.3122 |
-0.2428 |
| O7 |
-1.0597 |
-1.7535 |
-0.2428 |
|
-1.5735 |
1.3122 |
-0.2428 |
| H8 |
-0.8849 |
-0.0215 |
1.6024 |
|
0.1123 |
0.8780 |
1.6024 |
| H9 |
0.8849 |
0.0215 |
1.6024 |
|
-0.1123 |
-0.8780 |
1.6024 |
| H10 |
-1.2014 |
2.5739 |
-1.0642 |
|
2.7257 |
0.7992 |
-1.0642 |
| H11 |
-1.9594 |
1.0077 |
-0.7310 |
|
1.2919 |
1.7849 |
-0.7310 |
| H12 |
-1.8537 |
2.2100 |
0.5332 |
|
2.4644 |
1.4990 |
0.5332 |
| H13 |
1.2014 |
-2.5739 |
-1.0642 |
|
-2.7257 |
-0.7992 |
-1.0642 |
| H14 |
1.9594 |
-1.0077 |
-0.7310 |
|
-1.2919 |
-1.7849 |
-0.7310 |
| H15 |
1.8537 |
-2.2100 |
0.5332 |
|
-2.4644 |
-1.4990 |
0.5332 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5281 |
1.5281 |
2.5958 |
2.5958 |
2.3882 |
2.3882 |
1.0796 |
1.0796 |
3.5020 |
2.7923 |
2.9195 |
3.5020 |
2.7923 |
2.9195 |
| C2 |
1.5281 |
| 2.4956 |
1.5082 |
3.3533 |
1.2238 |
3.2016 |
2.1552 |
2.1301 |
2.1359 |
2.1427 |
2.1326 |
4.1724 |
3.1018 |
3.9469 |
| C3 |
1.5281 |
2.4956 |
| 3.3533 |
1.5082 |
3.2016 |
1.2238 |
2.1301 |
2.1552 |
4.1724 |
3.1018 |
3.9469 |
2.1359 |
2.1427 |
2.1326 |
| C4 |
2.5958 |
1.5082 |
3.3533 |
| 4.4803 |
2.3989 |
3.5625 |
2.6899 |
3.4372 |
1.0793 |
1.0831 |
1.0851 |
5.1082 |
4.3473 |
5.1943 |
| C5 |
2.5958 |
3.3533 |
1.5082 |
4.4803 |
| 3.5625 |
2.3989 |
3.4372 |
2.6899 |
5.1082 |
4.3473 |
5.1943 |
1.0793 |
1.0831 |
1.0851 |
| O6 |
2.3882 |
1.2238 |
3.2016 |
2.3989 |
3.5625 |
| 4.0977 |
3.2151 |
2.5368 |
2.5416 |
3.1479 |
3.0493 |
4.4069 |
2.9449 |
4.1161 |
| O7 |
2.3882 |
3.2016 |
1.2238 |
3.5625 |
2.3989 |
4.0977 |
| 2.5368 |
3.2151 |
4.4069 |
2.9449 |
4.1161 |
2.5416 |
3.1479 |
3.0493 |
| H8 |
1.0796 |
2.1552 |
2.1301 |
2.6899 |
3.4372 |
3.2151 |
2.5368 |
| 1.7703 |
3.7345 |
2.7675 |
2.6573 |
4.2400 |
3.8089 |
3.6650 |
| H9 |
1.0796 |
2.1301 |
2.1552 |
3.4372 |
2.6899 |
2.5368 |
3.2151 |
1.7703 |
| 4.2400 |
3.8089 |
3.6650 |
3.7345 |
2.7675 |
2.6573 |
| H10 |
3.5020 |
2.1359 |
4.1724 |
1.0793 |
5.1082 |
2.5416 |
4.4069 |
3.7345 |
4.2400 |
| 1.7715 |
1.7634 |
5.6809 |
4.7885 |
5.8966 |
| H11 |
2.7923 |
2.1427 |
3.1018 |
1.0831 |
4.3473 |
3.1479 |
2.9449 |
2.7675 |
3.8089 |
1.7715 |
| 1.7478 |
4.7885 |
4.4067 |
5.1470 |
| H12 |
2.9195 |
2.1326 |
3.9469 |
1.0851 |
5.1943 |
3.0493 |
4.1161 |
2.6573 |
3.6650 |
1.7634 |
1.7478 |
| 5.8966 |
5.1470 |
5.7690 |
| H13 |
3.5020 |
4.1724 |
2.1359 |
5.1082 |
1.0793 |
4.4069 |
2.5416 |
4.2400 |
3.7345 |
5.6809 |
4.7885 |
5.8966 |
| 1.7715 |
1.7634 |
| H14 |
2.7923 |
3.1018 |
2.1427 |
4.3473 |
1.0831 |
2.9449 |
3.1479 |
3.8089 |
2.7675 |
4.7885 |
4.4067 |
5.1470 |
1.7715 |
| 1.7478 |
| H15 |
2.9195 |
3.9469 |
2.1326 |
5.1943 |
1.0851 |
4.1161 |
3.0493 |
3.6650 |
2.6573 |
5.8966 |
5.1470 |
5.7690 |
1.7634 |
1.7478 |
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Maximum atom distance is 5.8966Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
117.500 |
|
C1 |
C2 |
O6 |
120.011 |
|
C1 |
C3 |
C5 |
117.500 |
|
C1 |
C3 |
O7 |
120.011 |
|
C2 |
C1 |
C3 |
109.487 |
|
C4 |
C2 |
O6 |
122.483 |
|
C5 |
C3 |
O7 |
122.483 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
110.291 |
|
C2 |
C1 |
H9 |
108.314 |
|
C2 |
C4 |
H10 |
110.168 |
|
C2 |
C4 |
H11 |
110.484 |
|
C2 |
C4 |
H12 |
109.559 |
|
C3 |
C1 |
H8 |
108.314 |
|
C3 |
C1 |
H9 |
110.291 |
|
C3 |
C5 |
H13 |
110.168 |
|
C3 |
C5 |
H14 |
110.484 |
|
C3 |
C5 |
H15 |
109.559 |
|
H8 |
C1 |
H9 |
110.141 |
|
H10 |
C4 |
H11 |
110.019 |
|
H10 |
C4 |
H12 |
109.121 |
|
H11 |
C4 |
H12 |
107.436 |
|
H13 |
C5 |
H14 |
110.019 |
|
H13 |
C5 |
H15 |
109.121 |
|
H14 |
C5 |
H15 |
107.436 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.