return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 5.8966Å between atoms H10 and H15.
picture of Acetylacetone
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.