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

MP2/6-31G(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 1.0432   -0.0000 0.0000 1.0432
C2 0.0000 1.2092 0.1103   1.2002 -0.1473 0.1103
C3 0.0000 -1.2092 0.1103   -1.2002 0.1473 0.1103
C4 -1.3631 1.6905 -0.3138   1.8440 1.1470 -0.3138
C5 1.3631 -1.6905 -0.3138   -1.8440 -1.1470 -0.3138
O6 1.0417 1.6871 -0.2952   1.5476 -1.2395 -0.2952
O7 -1.0417 -1.6871 -0.2952   -1.5476 1.2395 -0.2952
H8 -0.9016 -0.0289 1.6546   0.0811 0.8984 1.6546
H9 0.9016 0.0289 1.6546   -0.0811 -0.8984 1.6546
H10 -1.2739 2.4230 -1.1132   2.5602 0.9692 -1.1132
H11 -1.9646 0.8359 -0.6328   1.0691 1.8481 -0.6328
H12 -1.8706 2.1392 0.5438   2.3512 1.5960 0.5438
H13 1.2739 -2.4230 -1.1132   -2.5602 -0.9692 -1.1132
H14 1.9646 -0.8359 -0.6328   -1.0691 -1.8481 -0.6328
H15 1.8706 -2.1392 0.5438   -2.3512 -1.5960 0.5438
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 O7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5272 1.5272 2.5608 2.5608 2.3922 2.3922 1.0897 1.0897 3.4848 2.7143 2.8853 3.4848 2.7143 2.8853
C2 1.5272 2.4183 1.5066 3.2321 1.2158 3.1045 2.1750 2.1426 2.1432 2.1333 2.1336 4.0389 2.9316 3.8599
C3 1.5272 2.4183 3.2321 1.5066 3.1045 1.2158 2.1426 2.1750 4.0389 2.9316 3.8599 2.1432 2.1333 2.1336
C4 2.5608 1.5066 3.2321 4.3433 2.4049 3.3929 2.6541 3.4299 1.0879 1.0926 1.0929 4.9512 4.1903 5.0852
C5 2.5608 3.2321 1.5066 4.3433 3.3929 2.4049 3.4299 2.6541 4.9512 4.1903 5.0852 1.0879 1.0926 1.0929
O6 2.3922 1.2158 3.1045 2.4049 3.3929 3.9656 3.2439 2.5633 2.5638 3.1427 3.0643 4.1972 2.7076 4.0039
O7 2.3922 3.1045 1.2158 3.3929 2.4049 3.9656 2.5633 3.2439 4.1972 2.7076 4.0039 2.5638 3.1427 3.0643
H8 1.0897 2.1750 2.1426 2.6541 3.4299 3.2439 2.5633 1.8041 3.7164 2.6665 2.6218 4.2574 3.7548 3.6568
H9 1.0897 2.1426 2.1750 3.4299 2.6541 2.5633 3.2439 1.8041 4.2574 3.7548 3.6568 3.7164 2.6665 2.6218
H10 3.4848 2.1432 4.0389 1.0879 4.9512 2.5638 4.1972 3.7164 4.2574 1.7963 1.7839 5.4750 4.6195 5.7834
H11 2.7143 2.1333 2.9316 1.0926 4.1903 3.1427 2.7076 2.6665 3.7548 1.7963 1.7583 4.6195 4.2700 4.9944
H12 2.8853 2.1336 3.8599 1.0929 5.0852 3.0643 4.0039 2.6218 3.6568 1.7839 1.7583 5.7834 4.9944 5.6834
H13 3.4848 4.0389 2.1432 4.9512 1.0879 4.1972 2.5638 4.2574 3.7164 5.4750 4.6195 5.7834 1.7963 1.7839
H14 2.7143 2.9316 2.1333 4.1903 1.0926 2.7076 3.1427 3.7548 2.6665 4.6195 4.2700 4.9944 1.7963 1.7583
H15 2.8853 3.8599 2.1336 5.0852 1.0929 4.0039 3.0643 3.6568 2.6218 5.7834 4.9944 5.6834 1.7839 1.7583
Maximum atom distance is 5.7834Å 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 115.147 C1 C2 O6 120.997
C1 C3 C5 115.147 C1 C3 O7 120.997
C2 C1 C3 104.699 C4 C2 O6 123.764
C5 C3 O7 123.764
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H8 111.329 C2 C1 H9 108.765
C2 C4 H10 110.353 C2 C4 H11 109.289
C2 C4 H12 109.293 C3 C1 H8 108.765
C3 C1 H9 111.329 C3 C5 H13 110.353
C3 C5 H14 109.289 C3 C5 H15 109.293
H8 C1 H9 111.744 H10 C4 H11 110.934
H10 C4 H12 109.771 H11 C4 H12 107.132
H13 C5 H14 110.934 H13 C5 H15 109.771
H14 C5 H15 107.132

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