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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

QCISD/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0200   -0.0000 0.0000 1.0200
C2 0.0000 1.2358 0.1043   1.2241 -0.1694 0.1043
C3 0.0000 -1.2358 0.1043   -1.2241 0.1694 0.1043
C4 -1.3695 1.7509 -0.3011   1.5466 -1.5966 -0.3011
C5 1.3695 -1.7509 -0.3011   -1.5466 1.5966 -0.3011
O6 1.0448 1.7180 -0.2961   1.8450 0.7994 -0.2961
O7 -1.0448 -1.7180 -0.2961   -1.8450 -0.7994 -0.2961
H8 -0.9077 -0.0299 1.6444   -0.1540 -0.8951 1.6444
H9 0.9077 0.0299 1.6444   0.1540 0.8951 1.6444
H10 -1.2705 2.5143 -1.0881   2.3165 -1.6032 -1.0881
H11 -1.9924 0.9069 -0.6486   0.6253 -2.0979 -0.6486
H12 -1.8708 2.1883 0.5823   1.9112 -2.1530 0.5823
H13 1.2705 -2.5143 -1.0881   -2.3165 1.6032 -1.0881
H14 1.9924 -0.9069 -0.6486   -0.6253 2.0979 -0.6486
H15 1.8708 -2.1883 0.5823   -1.9112 2.1530 0.5823
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5380 1.5380 2.5858 2.5858 2.4031 2.4031 1.1022 1.1022 3.5185 2.7525 2.9120 3.5185 2.7525 2.9120
C2 1.5380 2.4715 1.5183 3.3106 1.2184 3.1585 2.1903 2.1564 2.1612 2.1552 2.1530 4.1351 3.0212 3.9309
C3 1.5380 2.4715 3.3106 1.5183 3.1585 1.2184 2.1564 2.1903 4.1351 3.0212 3.9309 2.1612 2.1552 2.1530
C4 2.5858 1.5183 3.3106 4.4457 2.4145 3.4840 2.6776 3.4544 1.1009 1.1050 1.1058 5.0775 4.2996 5.1765
C5 2.5858 3.3106 1.5183 4.4457 3.4840 2.4145 3.4544 2.6776 5.0775 4.2996 5.1765 1.1009 1.1050 1.1058
O6 2.4031 1.2184 3.1585 2.4145 3.4840 4.0214 3.2608 2.5756 2.5733 3.1633 3.0811 4.3117 2.8129 4.0881
O7 2.4031 3.1585 1.2184 3.4840 2.4145 4.0214 2.5756 3.2608 4.3117 2.8129 4.0881 2.5733 3.1633 3.0811
H8 1.1022 2.1903 2.1564 2.6776 3.4544 3.2608 2.5756 1.8164 3.7511 2.7041 2.6411 4.2876 3.7997 3.6751
H9 1.1022 2.1564 2.1903 3.4544 2.6776 2.5756 3.2608 1.8164 4.2876 3.7997 3.6751 3.7511 2.7041 2.6411
H10 3.5185 2.1612 4.1351 1.1009 5.0775 2.5733 4.3117 3.7511 4.2876 1.8161 1.8046 5.6342 4.7481 5.8968
H11 2.7525 2.1552 3.0212 1.1050 4.2996 3.1633 2.8129 2.7041 3.7997 1.8161 1.7810 4.7481 4.3782 5.1009
H12 2.9120 2.1530 3.9309 1.1058 5.1765 3.0811 4.0881 2.6411 3.6751 1.8046 1.7810 5.8968 5.1009 5.7578
H13 3.5185 4.1351 2.1612 5.0775 1.1009 4.3117 2.5733 4.2876 3.7511 5.6342 4.7481 5.8968 1.8161 1.8046
H14 2.7525 3.0212 2.1552 4.2996 1.1050 2.8129 3.1633 3.7997 2.7041 4.7481 4.3782 5.1009 1.8161 1.7810
H15 2.9120 3.9309 2.1530 5.1765 1.1058 4.0881 3.0811 3.6751 2.6411 5.8968 5.1009 5.7578 1.8046 1.7810
Maximum atom distance is 5.8968Å 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 115.567 C1 C2 O6 120.909
C1 C3 C5 115.567 C1 C3 O7 120.909
C2 C1 C3 106.925 C4 C2 O6 123.465
C5 C3 O7 123.465
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.043 C2 C1 H9 108.391
C2 C4 H10 110.185 C2 C4 H11 109.468
C2 C4 H12 109.252 C3 C1 H8 108.391
C3 C1 H9 111.043 C3 C5 H13 110.185
C3 C5 H14 109.468 C3 C5 H15 109.252
H8 C1 H9 110.982 H10 C4 H11 110.825
H10 C4 H12 109.726 H11 C4 H12 107.327
H13 C5 H14 110.825 H13 C5 H15 109.726
H14 C5 H15 107.327

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