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Geometry for C4H6O2 (2,3-Butanedione)

1910171554

HF/Def2TZVPP


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0212 0.0000 -0.7704   0.0070 0.7704 0.0201
C2 -0.0212 -0.0000 0.7704   -0.0070 -0.7704 -0.0201
C3 1.3639 -0.0001 -1.4290   0.4517 1.4289 1.2870
C4 -1.3639 0.0001 1.4290   -0.4517 -1.4289 -1.2870
O5 -1.0055 -0.0000 -1.3630   -0.3330 1.3630 -0.9487
O6 1.0055 0.0000 1.3630   0.3330 -1.3630 0.9487
H7 1.9301 0.8647 -1.1076   -0.1768 1.1075 2.1076
H8 -1.9301 -0.8647 1.1076   0.1768 -1.1075 -2.1076
H9 1.9301 -0.8646 -1.1073   1.4550 1.1072 1.5350
H10 1.2530 -0.0003 -2.5009   0.4152 2.5008 1.1824
H11 -1.9301 0.8646 1.1073   -1.4550 -1.1072 -1.5350
H12 -1.2530 0.0003 2.5009   -0.4152 -2.5008 -1.1824
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5415 1.4955 2.5992 1.1854 2.3495 2.1225 2.8429 2.1225 2.1241 2.8427 3.5107
C2 1.5415 2.5992 1.4955 2.3495 1.1854 2.8429 2.1225 2.8427 3.5107 2.1225 2.1241
C3 1.4955 2.5992 3.9507 2.3703 2.8149 1.0824 4.2464 1.0824 1.0776 4.2463 4.7214
C4 2.5992 1.4955 3.9507 2.8149 2.3703 4.2464 1.0824 4.2463 4.7214 1.0824 1.0776
O5 1.1854 2.3495 2.3703 2.8149 3.3875 3.0709 2.7761 3.0710 2.5290 2.7757 3.8718
O6 2.3495 1.1854 2.8149 2.3703 3.3875 2.7761 3.0709 2.7757 3.8718 3.0710 2.5290
H7 2.1225 2.8429 1.0824 4.2464 3.0709 2.7761 4.7748 1.7293 1.7741 4.4505 4.8888
H8 2.8429 2.1225 4.2464 1.0824 2.7761 3.0709 4.7748 4.4505 4.8888 1.7293 1.7741
H9 2.1225 2.8427 1.0824 4.2463 3.0710 2.7757 1.7293 4.4505 1.7741 4.7745 4.8887
H10 2.1241 3.5107 1.0776 4.7214 2.5290 3.8718 1.7741 4.8888 1.7741 4.8887 5.5944
H11 2.8427 2.1225 4.2463 1.0824 2.7757 3.0710 4.4505 1.7293 4.7745 4.8887 1.7741
H12 3.5107 2.1241 4.7214 1.0776 3.8718 2.5290 4.8888 1.7741 4.8887 5.5944 1.7741
Maximum atom distance is 5.5944Å between atoms H10 and H12.
picture of 2,3-Butanedione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 117.703 C1 C2 O6 118.415
C2 C1 C3 117.703 C2 C1 O5 118.415
C3 C1 O5 123.882 C4 C2 O6 123.882
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.808 C1 C3 H9 109.807
C1 C3 H10 110.225 C2 C4 H8 109.808
C2 C4 H11 109.807 C2 C4 H12 110.225
H7 C3 H9 106.033 H7 C3 H10 110.442
H8 C4 H11 106.033 H8 C4 H12 110.442
H9 C3 H10 110.442 H11 C4 H12 110.442

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