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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

CISD/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0027   0.0000 -0.0000 1.0027
C2 0.0000 1.2278 0.1001   1.2205 -0.1334 0.1001
C3 0.0000 -1.2278 0.1001   -1.2205 0.1334 0.1001
C4 -1.3495 1.7574 -0.3016   1.8936 1.1506 -0.3016
C5 1.3495 -1.7574 -0.3016   -1.8936 -1.1506 -0.3016
O6 1.0296 1.7015 -0.2825   1.5795 -1.2083 -0.2825
O7 -1.0296 -1.7015 -0.2825   -1.5795 1.2083 -0.2825
H8 -0.8910 -0.0331 1.6201   0.0639 0.8893 1.6201
H9 0.8910 0.0331 1.6201   -0.0639 -0.8893 1.6201
H10 -1.2367 2.5224 -1.0595   2.6418 0.9554 -1.0595
H11 -1.9752 0.9481 -0.6683   1.1571 1.8605 -0.6683
H12 -1.8470 2.1801 0.5689   2.3678 1.5992 0.5689
H13 1.2367 -2.5224 -1.0595   -2.6418 -0.9554 -1.0595
H14 1.9752 -0.9481 -0.6683   -1.1571 -1.8605 -0.6683
H15 1.8470 -2.1801 0.5689   -2.3678 -1.5992 0.5689
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5238 1.5238 2.5711 2.5711 2.3678 2.3678 1.0845 1.0845 3.4849 2.7554 2.8900 3.4849 2.7554 2.8900
C2 1.5238 2.4556 1.5043 3.3006 1.1962 3.1284 2.1666 2.1288 2.1331 2.1378 2.1303 4.1156 3.0375 3.9045
C3 1.5238 2.4556 3.3006 1.5043 3.1284 1.1962 2.1288 2.1666 4.1156 3.0375 3.9045 2.1331 2.1378 2.1303
C4 2.5711 1.5043 3.3006 4.4315 2.3798 3.4736 2.6663 3.4185 1.0828 1.0866 1.0881 5.0576 4.3021 5.1458
C5 2.5711 3.3006 1.5043 4.4315 3.4736 2.3798 3.4185 2.6663 5.0576 4.3021 5.1458 1.0828 1.0866 1.0881
O6 2.3678 1.1962 3.1284 2.3798 3.4736 3.9774 3.2121 2.5343 2.5326 3.1217 3.0379 4.2997 2.8396 4.0570
O7 2.3678 3.1284 1.1962 3.4736 2.3798 3.9774 2.5343 3.2121 4.2997 2.8396 4.0570 2.5326 3.1217 3.0379
H8 1.0845 2.1666 2.1288 2.6663 3.4185 3.2121 2.5343 1.7832 3.7190 2.7157 2.6300 4.2314 3.7801 3.6347
H9 1.0845 2.1288 2.1666 3.4185 2.6663 2.5343 3.2121 1.7832 4.2314 3.7801 3.6347 3.7190 2.7157 2.6300
H10 3.4849 2.1331 4.1156 1.0828 5.0576 2.5326 4.2997 3.7190 4.2314 1.7823 1.7724 5.6186 4.7449 5.8544
H11 2.7554 2.1378 3.0375 1.0866 4.3021 3.1217 2.8396 2.7157 3.7801 1.7823 1.7507 4.7449 4.3819 5.0917
H12 2.8900 2.1303 3.9045 1.0881 5.1458 3.0379 4.0570 2.6300 3.6347 1.7724 1.7507 5.8544 5.0917 5.7146
H13 3.4849 4.1156 2.1331 5.0576 1.0828 4.2997 2.5326 4.2314 3.7190 5.6186 4.7449 5.8544 1.7823 1.7724
H14 2.7554 3.0375 2.1378 4.3021 1.0866 2.8396 3.1217 3.7801 2.7157 4.7449 4.3819 5.0917 1.7823 1.7507
H15 2.8900 3.9045 2.1303 5.1458 1.0881 4.0570 3.0379 3.6347 2.6300 5.8544 5.0917 5.7146 1.7724 1.7507
Maximum atom distance is 5.8544Å 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 116.219 C1 C2 O6 120.565
C1 C3 C5 116.219 C1 C3 O7 120.565
C2 C1 C3 107.361 C4 C2 O6 123.185
C5 C3 O7 123.185
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.211 C2 C1 H9 108.218
C2 C4 H10 110.012 C2 C4 H11 110.150
C2 C4 H12 109.468 C3 C1 H8 108.218
C3 C1 H9 111.211 C3 C5 H13 110.012
C3 C5 H14 110.150 C3 C5 H15 109.468
H8 C1 H9 110.590 H10 C4 H11 110.484
H10 C4 H12 109.459 H11 C4 H12 107.218
H13 C5 H14 110.484 H13 C5 H15 109.459
H14 C5 H15 107.218

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