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Geometry for C5H8O2 (Acetylacetone)

1910171554

B3LYP/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9937   -0.0000 0.0000 0.9937
C2 0.0000 1.2449 0.0970   1.2350 -0.1570 0.0970
C3 0.0000 -1.2449 0.0970   -1.2350 0.1570 0.0970
C4 -1.3520 1.7850 -0.2954   1.9412 1.1161 -0.2954
C5 1.3520 -1.7850 -0.2954   -1.9412 -1.1161 -0.2954
O6 1.0406 1.7301 -0.2845   1.5851 -1.2504 -0.2845
O7 -1.0406 -1.7301 -0.2845   -1.5851 1.2504 -0.2845
H8 -0.8963 -0.0307 1.6124   0.0825 0.8930 1.6124
H9 0.8963 0.0307 1.6124   -0.0825 -0.8930 1.6124
H10 -1.2430 2.5599 -1.0514   2.6961 0.9103 -1.0514
H11 -1.9902 0.9770 -0.6621   1.2201 1.8511 -0.6621
H12 -1.8461 2.2036 0.5865   2.4188 1.5535 0.5865
H13 1.2430 -2.5599 -1.0514   -2.6961 -0.9103 -1.0514
H14 1.9902 -0.9770 -0.6621   -1.2201 -1.8511 -0.6621
H15 1.8461 -2.2036 0.5865   -2.4188 -1.5535 0.5865
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5342 1.5342 2.5838 2.5838 2.3895 2.3895 1.0895 1.0895 3.5043 2.7671 2.9034 3.5043 2.7671 2.9034
C2 1.5342 2.4898 1.5078 3.3410 1.2099 3.1748 2.1742 2.1387 2.1431 2.1468 2.1370 4.1641 3.0780 3.9421
C3 1.5342 2.4898 3.3410 1.5078 3.1748 1.2099 2.1387 2.1742 4.1641 3.0780 3.9421 2.1431 2.1468 2.1370
C4 2.5838 1.5078 3.3410 4.4784 2.3932 3.5289 2.6729 3.4310 1.0880 1.0930 1.0942 5.1169 4.3512 5.1879
C5 2.5838 3.3410 1.5078 4.4784 3.5289 2.3932 3.4310 2.6729 5.1169 4.3512 5.1879 1.0880 1.0930 1.0942
O6 2.3895 1.2099 3.1748 2.3932 3.5289 4.0379 3.2327 2.5509 2.5478 3.1457 3.0521 4.3627 2.8936 4.1088
O7 2.3895 3.1748 1.2099 3.5289 2.3932 4.0379 2.5509 3.2327 4.3627 2.8936 4.1088 2.5478 3.1457 3.0521
H8 1.0895 2.1742 2.1387 2.6729 3.4310 3.2327 2.5509 1.7936 3.7319 2.7176 2.6356 4.2507 3.7948 3.6461
H9 1.0895 2.1387 2.1742 3.4310 2.6729 2.5509 3.2327 1.7936 4.2507 3.7948 3.6461 3.7319 2.7176 2.6356
H10 3.5043 2.1431 4.1641 1.0880 5.1169 2.5478 4.3627 3.7319 4.2507 1.7931 1.7814 5.6913 4.8077 5.9089
H11 2.7671 2.1468 3.0780 1.0930 4.3512 3.1457 2.8936 2.7176 3.7948 1.7931 1.7563 4.8077 4.4341 5.1373
H12 2.9034 2.1370 3.9421 1.0942 5.1879 3.0521 4.1088 2.6356 3.6461 1.7814 1.7563 5.9089 5.1373 5.7494
H13 3.5043 4.1641 2.1431 5.1169 1.0880 4.3627 2.5478 4.2507 3.7319 5.6913 4.8077 5.9089 1.7931 1.7814
H14 2.7671 3.0780 2.1468 4.3512 1.0930 2.8936 3.1457 3.7948 2.7176 4.8077 4.4341 5.1373 1.7931 1.7563
H15 2.9034 3.9421 2.1370 5.1879 1.0942 4.1088 3.0521 3.6461 2.6356 5.9089 5.1373 5.7494 1.7814 1.7563
Maximum atom distance is 5.9089Å 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 116.280 C1 C2 O6 120.644
C1 C3 C5 116.280 C1 C3 O7 120.644
C2 C1 C3 108.471 C4 C2 O6 123.057
C5 C3 O7 123.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 110.780 C2 C1 H9 108.001
C2 C4 H10 110.249 C2 C4 H11 110.247
C2 C4 H12 109.400 C3 C1 H8 108.001
C3 C1 H9 110.780 C3 C5 H13 110.249
C3 C5 H14 110.247 C3 C5 H15 109.400
H8 C1 H9 110.793 H10 C4 H11 110.600
H10 C4 H12 109.442 H11 C4 H12 106.833
H13 C5 H14 110.600 H13 C5 H15 109.442
H14 C5 H15 106.833

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