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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

BLYP/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9981   0.0000 0.0000 0.9981
C2 0.0000 1.2580 0.0983   1.2493 -0.1471 0.0983
C3 0.0000 -1.2580 0.0983   -1.2493 0.1471 0.0983
C4 -1.3614 1.7970 -0.3001   1.6255 -1.5623 -0.3001
C5 1.3614 -1.7970 -0.3001   -1.6255 1.5623 -0.3001
O6 1.0502 1.7526 -0.2824   1.8634 0.8380 -0.2824
O7 -1.0502 -1.7526 -0.2824   -1.8634 -0.8380 -0.2824
H8 -0.9007 -0.0313 1.6185   -0.1365 -0.8909 1.6185
H9 0.9007 0.0313 1.6185   0.1365 0.8909 1.6185
H10 -1.2541 2.5829 -1.0519   2.4184 -1.5476 -1.0519
H11 -1.9955 0.9838 -0.6779   0.7436 -2.0969 -0.6779
H12 -1.8678 2.2039 0.5867   1.9703 -2.1128 0.5867
H13 1.2541 -2.5829 -1.0519   -2.4184 1.5476 -1.0519
H14 1.9955 -0.9838 -0.6779   -0.7436 2.0969 -0.6779
H15 1.8678 -2.2039 0.5867   -1.9703 2.1128 0.5867
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5466 1.5466 2.6015 2.6015 2.4112 2.4112 1.0942 1.0942 3.5279 2.7855 2.9181 3.5279 2.7855 2.9181
C2 1.5466 2.5159 1.5175 3.3683 1.2217 3.2111 2.1873 2.1510 2.1567 2.1586 2.1499 4.2009 3.1000 3.9638
C3 1.5466 2.5159 3.3683 1.5175 3.2111 1.2217 2.1510 2.1873 4.2009 3.1000 3.9638 2.1567 2.1586 2.1499
C4 2.6015 1.5175 3.3683 4.5090 2.4121 3.5633 2.6900 3.4519 1.0928 1.0982 1.0993 5.1565 4.3755 5.2175
C5 2.6015 3.3683 1.5175 4.5090 3.5633 2.4121 3.4519 2.6900 5.1565 4.3755 5.2175 1.0928 1.0982 1.0993
O6 2.4112 1.2217 3.2111 2.4121 3.5633 4.0863 3.2561 2.5687 2.5674 3.1661 3.0780 4.4079 2.9220 4.1325
O7 2.4112 3.2111 1.2217 3.5633 2.4121 4.0863 2.5687 3.2561 4.4079 2.9220 4.1325 2.5674 3.1661 3.0780
H8 1.0942 2.1873 2.1510 2.6900 3.4519 3.2561 2.5687 1.8026 3.7536 2.7390 2.6450 4.2760 3.8169 3.6674
H9 1.0942 2.1510 2.1873 3.4519 2.6900 2.5687 3.2561 1.8026 4.2760 3.8169 3.6674 3.7536 2.7390 2.6450
H10 3.5279 2.1567 4.2009 1.0928 5.1565 2.5674 4.4079 3.7536 4.2760 1.8018 1.7904 5.7425 4.8396 5.9452
H11 2.7855 2.1586 3.1000 1.0982 4.3755 3.1661 2.9220 2.7390 3.8169 1.8018 1.7619 4.8396 4.4498 5.1659
H12 2.9181 2.1499 3.9638 1.0993 5.2175 3.0780 4.1325 2.6450 3.6674 1.7904 1.7619 5.9452 5.1659 5.7779
H13 3.5279 4.2009 2.1567 5.1565 1.0928 4.4079 2.5674 4.2760 3.7536 5.7425 4.8396 5.9452 1.8018 1.7904
H14 2.7855 3.1000 2.1586 4.3755 1.0982 2.9220 3.1661 3.8169 2.7390 4.8396 4.4498 5.1659 1.8018 1.7619
H15 2.9181 3.9638 2.1499 5.2175 1.0993 4.1325 3.0780 3.6674 2.6450 5.9452 5.1659 5.7779 1.7904 1.7619
Maximum atom distance is 5.9452Å 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 116.211 C1 C2 O6 120.702
C1 C3 C5 116.211 C1 C3 O7 120.702
C2 C1 C3 108.851 C4 C2 O6 123.065
C5 C3 O7 123.065
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 110.680 C2 C1 H9 107.852
C2 C4 H10 110.363 C2 C4 H11 110.198
C2 C4 H12 109.451 C3 C1 H8 107.852
C3 C1 H9 110.680 C3 C5 H13 110.363
C3 C5 H14 110.198 C3 C5 H15 109.451
H8 C1 H9 110.917 H10 C4 H11 110.641
H10 C4 H12 109.515 H11 C4 H12 106.592
H13 C5 H14 110.641 H13 C5 H15 109.515
H14 C5 H15 106.592

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