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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/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0118   -0.0000 -0.0000 1.0118
C2 0.0000 1.2608 0.1088   1.2508 -0.1586 0.1088
C3 0.0000 -1.2608 0.1088   -1.2508 0.1586 0.1088
C4 -1.3664 1.7830 -0.3076   1.9407 1.1312 -0.3076
C5 1.3664 -1.7830 -0.3076   -1.9407 -1.1312 -0.3076
O6 1.0777 1.7644 -0.2858   1.6148 -1.2911 -0.2858
O7 -1.0777 -1.7644 -0.2858   -1.6148 1.2911 -0.2858
H8 -0.9044 -0.0217 1.6376   0.0922 0.9000 1.6376
H9 0.9044 0.0217 1.6376   -0.0922 -0.9000 1.6376
H10 -1.2607 2.5576 -1.0795   2.6958 0.9290 -1.0795
H11 -1.9903 0.9510 -0.6811   1.1938 1.8548 -0.6811
H12 -1.8928 2.2097 0.5663   2.4303 1.5998 0.5663
H13 1.2607 -2.5576 -1.0795   -2.6958 -0.9290 -1.0795
H14 1.9903 -0.9510 -0.6811   -1.1938 -1.8548 -0.6811
H15 1.8928 -2.2097 0.5663   -2.4303 -1.5998 0.5663
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5509 1.5509 2.6051 2.6051 2.4409 2.4409 1.1000 1.1000 3.5361 2.7806 2.9435 3.5361 2.7806 2.9435
C2 1.5509 2.5216 1.5208 3.3623 1.2532 3.2356 2.1909 2.1658 2.1640 2.1636 2.1662 4.1930 3.0785 3.9795
C3 1.5509 2.5216 3.3623 1.5208 3.2356 1.2532 2.1658 2.1909 4.1930 3.0785 3.9795 2.1640 2.1636 2.1662
C4 2.6051 1.5208 3.3623 4.4926 2.4442 3.5592 2.6934 3.4702 1.0986 1.1049 1.1059 5.1320 4.3452 5.2276
C5 2.6051 3.3623 1.5208 4.4926 3.5592 2.4442 3.4702 2.6934 5.1320 4.3452 5.2276 1.0986 1.1049 1.1059
O6 2.4409 1.2532 3.2356 2.4442 3.5592 4.1350 3.2891 2.6012 2.5937 3.1985 3.1222 4.3981 2.8918 4.1454
O7 2.4409 3.2356 1.2532 3.5592 2.4442 4.1350 2.6012 3.2891 4.3981 2.8918 4.1454 2.5937 3.1985 3.1222
H8 1.1000 2.1909 2.1658 2.6934 3.4702 3.2891 2.6012 1.8094 3.7633 2.7389 2.6653 4.3013 3.8235 3.7094
H9 1.1000 2.1658 2.1909 3.4702 2.6934 2.6012 3.2891 1.8094 4.3013 3.8235 3.7094 3.7633 2.7389 2.6653
H10 3.5361 2.1640 4.1930 1.0986 5.1320 2.5937 4.3981 3.7633 4.3013 1.8089 1.7970 5.7028 4.7998 5.9482
H11 2.7806 2.1636 3.0785 1.1049 4.3452 3.1985 2.8918 2.7389 3.8235 1.8089 1.7748 4.7998 4.4116 5.1599
H12 2.9435 2.1662 3.9795 1.1059 5.2276 3.1222 4.1454 2.6653 3.7094 1.7970 1.7748 5.9482 5.1599 5.8192
H13 3.5361 4.1930 2.1640 5.1320 1.0986 4.3981 2.5937 4.3013 3.7633 5.7028 4.7998 5.9482 1.8089 1.7970
H14 2.7806 3.0785 2.1636 4.3452 1.1049 2.8918 3.1985 3.8235 2.7389 4.7998 4.4116 5.1599 1.8089 1.7748
H15 2.9435 3.9795 2.1662 5.2276 1.1059 4.1454 3.1222 3.7094 2.6653 5.9482 5.1599 5.8192 1.7970 1.7748
Maximum atom distance is 5.9482Å 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 116.011 C1 C2 O6 120.663
C1 C3 C5 116.011 C1 C3 O7 120.663
C2 C1 C3 108.777 C4 C2 O6 123.258
C5 C3 O7 123.258
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 110.323 C2 C1 H9 108.374
C2 C4 H10 110.368 C2 C4 H11 109.958
C2 C4 H12 110.113 C3 C1 H8 108.374
C3 C1 H9 110.323 C3 C5 H13 110.368
C3 C5 H14 109.958 C3 C5 H15 110.113
H8 C1 H9 110.653 H10 C4 H11 110.343
H10 C4 H12 109.202 H11 C4 H12 106.790
H13 C5 H14 110.343 H13 C5 H15 109.202
H14 C5 H15 106.790

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