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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

QCISD/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0264   -0.0000 0.0000 1.0264
C2 0.0000 1.2233 0.1059   1.2131 -0.1580 0.1059
C3 0.0000 -1.2233 0.1059   -1.2131 0.1580 0.1059
C4 -1.3640 1.7259 -0.3074   1.5352 -1.5755 -0.3074
C5 1.3640 -1.7259 -0.3074   -1.5352 1.5755 -0.3074
O6 1.0380 1.7015 -0.2917   1.8213 0.8095 -0.2917
O7 -1.0380 -1.7015 -0.2917   -1.8213 -0.8095 -0.2917
H8 -0.8996 -0.0294 1.6422   -0.1454 -0.8883 1.6422
H9 0.8996 0.0294 1.6422   0.1454 0.8883 1.6422
H10 -1.2677 2.4768 -1.0904   2.2923 -1.5770 -1.0904
H11 -1.9728 0.8842 -0.6495   0.6220 -2.0705 -0.6495
H12 -1.8696 2.1594 0.5607   1.8998 -2.1328 0.5607
H13 1.2677 -2.4768 -1.0904   -2.2923 1.5770 -1.0904
H14 1.9728 -0.8842 -0.6495   -0.6220 2.0705 -0.6495
H15 1.8696 -2.1594 0.5607   -1.8998 2.1328 0.5607
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5309 1.5309 2.5726 2.5726 2.3895 2.3895 1.0906 1.0906 3.4960 2.7354 2.8940 3.4960 2.7354 2.8940
C2 1.5309 2.4466 1.5113 3.2755 1.2100 3.1289 2.1769 2.1436 2.1469 2.1395 2.1397 4.0901 2.9840 3.8916
C3 1.5309 2.4466 3.2755 1.5113 3.1289 1.2100 2.1436 2.1769 4.0901 2.9840 3.8916 2.1469 2.1395 2.1397
C4 2.5726 1.5113 3.2755 4.3996 2.4022 3.4429 2.6642 3.4355 1.0891 1.0936 1.0942 5.0201 4.2502 5.1288
C5 2.5726 3.2755 1.5113 4.3996 3.4429 2.4022 3.4355 2.6642 5.0201 4.2502 5.1288 1.0891 1.0936 1.0942
O6 2.3895 1.2100 3.1289 2.4022 3.4429 3.9862 3.2389 2.5602 2.5603 3.1402 3.0643 4.2601 2.7727 4.0403
O7 2.3895 3.1289 1.2100 3.4429 2.4022 3.9862 2.5602 3.2389 4.2601 2.7727 4.0403 2.5603 3.1402 3.0643
H8 1.0906 2.1769 2.1436 2.6642 3.4355 3.2389 2.5602 1.8002 3.7261 2.6904 2.6271 4.2607 3.7727 3.6571
H9 1.0906 2.1436 2.1769 3.4355 2.6642 2.5602 3.2389 1.8002 4.2607 3.7727 3.6571 3.7261 2.6904 2.6271
H10 3.4960 2.1469 4.0901 1.0891 5.0201 2.5603 4.2601 3.7261 4.2607 1.7966 1.7858 5.5647 4.6895 5.8363
H11 2.7354 2.1395 2.9840 1.0936 4.2502 3.1402 2.7727 2.6904 3.7727 1.7966 1.7610 4.6895 4.3238 5.0490
H12 2.8940 2.1397 3.8916 1.0942 5.1288 3.0643 4.0403 2.6271 3.6571 1.7858 1.7610 5.8363 5.0490 5.7125
H13 3.4960 4.0901 2.1469 5.0201 1.0891 4.2601 2.5603 4.2607 3.7261 5.5647 4.6895 5.8363 1.7966 1.7858
H14 2.7354 2.9840 2.1395 4.2502 1.0936 2.7727 3.1402 3.7727 2.6904 4.6895 4.3238 5.0490 1.7966 1.7610
H15 2.8940 3.8916 2.1397 5.1288 1.0942 4.0403 3.0643 3.6571 2.6271 5.8363 5.0490 5.7125 1.7858 1.7610
Maximum atom distance is 5.8363Å 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 115.479 C1 C2 O6 120.887
C1 C3 C5 115.479 C1 C3 O7 120.887
C2 C1 C3 106.083 C4 C2 O6 123.568
C5 C3 O7 123.568
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.167 C2 C1 H9 108.538
C2 C4 H10 110.250 C2 C4 H11 109.393
C2 C4 H12 109.377 C3 C1 H8 108.538
C3 C1 H9 111.167 C3 C5 H13 110.250
C3 C5 H14 109.393 C3 C5 H15 109.377
H8 C1 H9 111.239 H10 C4 H11 110.792
H10 C4 H12 109.760 H11 C4 H12 107.209
H13 C5 H14 110.792 H13 C5 H15 109.760
H14 C5 H15 107.209

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