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Geometry for C4H6O2 (2,3-Butanedione) 1Ag C2H

1910171554
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N

MP2/6-311G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0798 0.7677 0.0000   0.7701 0.0518 0.0000
C2 0.0798 -0.7677 0.0000   -0.7701 -0.0518 0.0000
C3 1.1970 1.5671 0.0000   1.3410 1.4459 0.0000
C4 -1.1970 -1.5671 0.0000   -1.3410 -1.4459 0.0000
O5 -1.1970 1.2551 0.0000   1.4402 -0.9664 0.0000
O6 1.1970 -1.2551 0.0000   -1.4402 0.9664 0.0000
H7 0.9590 2.6307 0.0000   2.4295 1.3920 0.0000
H8 -0.9590 -2.6307 0.0000   -2.4295 -1.3920 0.0000
H9 1.7956 1.3066 0.8770   0.9825 1.9915 0.8770
H10 1.7956 1.3066 -0.8770   0.9825 1.9915 -0.8770
H11 -1.7956 -1.3066 0.8770   -0.9825 -1.9915 0.8770
H12 -1.7956 -1.3066 -0.8770   -0.9825 -1.9915 -0.8770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5437 1.5064 2.5884 1.2189 2.3921 2.1330 3.5103 2.1393 2.1393 2.8313 2.8313
C2 1.5437 2.5884 1.5064 2.3921 1.2189 3.5103 2.1330 2.8313 2.8313 2.1393 2.1393
C3 1.5064 2.5884 3.9440 2.4143 2.8222 1.0899 4.7191 1.0933 1.0933 4.2407 4.2407
C4 2.5884 1.5064 3.9440 2.8222 2.4143 4.7191 1.0899 4.2407 4.2407 1.0933 1.0933
O5 1.2189 2.3921 2.4143 2.8222 3.4688 2.5575 3.8931 3.1189 3.1189 2.7730 2.7730
O6 2.3921 1.2189 2.8222 2.4143 3.4688 3.8931 2.5575 2.7730 2.7730 3.1189 3.1189
H7 2.1330 3.5103 1.0899 4.7191 2.5575 3.8931 5.6001 1.7951 1.7951 4.8846 4.8846
H8 3.5103 2.1330 4.7191 1.0899 3.8931 2.5575 5.6001 4.8846 4.8846 1.7951 1.7951
H9 2.1393 2.8313 1.0933 4.2407 3.1189 2.7730 1.7951 4.8846 1.7540 4.4414 4.7752
H10 2.1393 2.8313 1.0933 4.2407 3.1189 2.7730 1.7951 4.8846 1.7540 4.7752 4.4414
H11 2.8313 2.1393 4.2407 1.0933 2.7730 3.1189 4.8846 1.7951 4.4414 4.7752 1.7540
H12 2.8313 2.1393 4.2407 1.0933 2.7730 3.1189 4.8846 1.7951 4.7752 4.4414 1.7540
Maximum atom distance is 5.6001Å between atoms H7 and H8.
picture of 2,3-Butanedione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 116.117 C1 C2 O6 119.502
C2 C1 C3 116.117 C2 C1 O5 119.502
C3 C1 O5 124.381 C4 C2 O6 124.381
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.434 C1 C3 H9 109.730
C1 C3 H10 109.730 C2 C4 H8 109.434
C2 C4 H11 109.730 C2 C4 H12 109.730
H7 C3 H9 110.618 H7 C3 H10 110.618
H8 C4 H11 110.618 H8 C4 H12 110.618
H9 C3 H10 106.674 H11 C4 H12 106.674

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