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/CEP-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 0.9922   -0.0000 0.0000 0.9922
C2 0.0000 1.2544 0.1037   1.2449 -0.1539 0.1037
C3 0.0000 -1.2544 0.1037   -1.2449 0.1539 0.1037
C4 -1.3460 1.8101 -0.3324   1.6313 -1.5579 -0.3324
C5 1.3460 -1.8101 -0.3324   -1.6313 1.5579 -0.3324
O6 1.0683 1.7630 -0.2419   1.8807 0.8440 -0.2419
O7 -1.0683 -1.7630 -0.2419   -1.8807 -0.8440 -0.2419
H8 -0.8893 -0.0231 1.6117   -0.1320 -0.8797 1.6117
H9 0.8893 0.0231 1.6117   0.1320 0.8797 1.6117
H10 -1.2010 2.6070 -1.0537   2.4400 -1.5117 -1.0537
H11 -1.9603 1.0222 -0.7639   0.7740 -2.0708 -0.7639
H12 -1.8772 2.2011 0.5359   1.9542 -2.1330 0.5359
H13 1.2010 -2.6070 -1.0537   -2.4400 1.5117 -1.0537
H14 1.9603 -1.0222 -0.7639   -0.7740 2.0708 -0.7639
H15 1.8772 -2.2011 0.5359   -1.9542 2.1330 0.5359
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5372 1.5372 2.6159 2.6159 2.4026 2.4026 1.0840 1.0840 3.5249 2.8234 2.9286 3.5249 2.8234 2.9286
C2 1.5372 2.5088 1.5201 3.3753 1.2326 3.2195 2.1673 2.1403 2.1474 2.1562 2.1463 4.2062 3.1270 3.9561
C3 1.5372 2.5088 3.3753 1.5201 3.2195 1.2326 2.1403 2.1673 4.2062 3.1270 3.9561 2.1474 2.1562 2.1463
C4 2.6159 1.5201 3.3753 4.5114 2.4165 3.5850 2.7108 3.4597 1.0847 1.0882 1.0904 5.1496 4.3749 5.2184
C5 2.6159 3.3753 1.5201 4.5114 3.5850 2.4165 3.4597 2.7108 5.1496 4.3749 5.2184 1.0847 1.0882 1.0904
O6 2.4026 1.2326 3.2195 2.4165 3.5850 4.1228 3.2339 2.5485 2.5537 3.1613 3.0778 4.4467 2.9707 4.1198
O7 2.4026 3.2195 1.2326 3.5850 2.4165 4.1228 2.5485 3.2339 4.4467 2.9707 4.1198 2.5537 3.1613 3.0778
H8 1.0840 2.1673 2.1403 2.7108 3.4597 3.2339 2.5485 1.7792 3.7576 2.8077 2.6609 4.2603 3.8421 3.6816
H9 1.0840 2.1403 2.1673 3.4597 2.7108 2.5485 3.2339 1.7792 4.2603 3.8421 3.6816 3.7576 2.8077 2.6609
H10 3.5249 2.1474 4.2062 1.0847 5.1496 2.5537 4.4467 3.7576 4.2603 1.7810 1.7745 5.7406 4.8217 5.9262
H11 2.8234 2.1562 3.1270 1.0882 4.3749 3.1613 2.9707 2.8077 3.8421 1.7810 1.7567 4.8217 4.4216 5.1774
H12 2.9286 2.1463 3.9561 1.0904 5.2184 3.0778 4.1198 2.6609 3.6816 1.7745 1.7567 5.9262 5.1774 5.7857
H13 3.5249 4.2062 2.1474 5.1496 1.0847 4.4467 2.5537 4.2603 3.7576 5.7406 4.8217 5.9262 1.7810 1.7745
H14 2.8234 3.1270 2.1562 4.3749 1.0882 2.9707 3.1613 3.8421 2.8077 4.8217 4.4216 5.1774 1.7810 1.7567
H15 2.9286 3.9561 2.1463 5.2184 1.0904 4.1198 3.0778 3.6816 2.6609 5.9262 5.1774 5.7857 1.7745 1.7567
Maximum atom distance is 5.9262Å 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 117.653 C1 C2 O6 119.915
C1 C3 C5 117.653 C1 C3 O7 119.915
C2 C1 C3 109.377 C4 C2 O6 122.426
C5 C3 O7 122.426
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 110.348 C2 C1 H9 108.235
C2 C4 H10 109.936 C2 C4 H11 110.420
C2 C4 H12 109.514 C3 C1 H8 108.235
C3 C1 H9 110.348 C3 C5 H13 109.936
C3 C5 H14 110.420 C3 C5 H15 109.514
H8 C1 H9 110.296 H10 C4 H11 110.097
H10 C4 H12 109.348 H11 C4 H12 107.483
H13 C5 H14 110.097 H13 C5 H15 109.348
H14 C5 H15 107.483

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