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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

B3LYPultrafine/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0829 0.7728 0.0000   0.7423 -0.2304 0.0000
C2 0.0829 -0.7728 0.0000   -0.7423 0.2304 0.0000
C3 1.1883 1.5806 0.0000   1.7802 0.8610 0.0000
C4 -1.1883 -1.5806 0.0000   -1.7802 -0.8610 0.0000
O5 -1.1883 1.2549 0.0000   1.0020 -1.4081 0.0000
O6 1.1883 -1.2549 0.0000   -1.0020 1.4081 0.0000
H7 0.9427 2.6389 0.0000   2.7712 0.4158 0.0000
H8 -0.9427 -2.6389 0.0000   -2.7712 -0.4158 0.0000
H9 1.7918 1.3310 0.8733   1.6517 1.5013 0.8733
H10 1.7918 1.3310 -0.8733   1.6517 1.5013 -0.8733
H11 -1.7918 -1.3310 0.8733   -1.6517 -1.5013 0.8733
H12 -1.7918 -1.3310 -0.8733   -1.6517 -1.5013 -0.8733
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5545 1.5062 2.6001 1.2060 2.3932 2.1294 3.5184 2.1421 2.1421 2.8477 2.8477
C2 1.5545 2.6001 1.5062 2.3932 1.2060 3.5184 2.1294 2.8477 2.8477 2.1421 2.1421
C3 1.5062 2.6001 3.9550 2.3989 2.8355 1.0865 4.7271 1.0905 1.0905 4.2569 4.2569
C4 2.6001 1.5062 3.9550 2.8355 2.3989 4.7271 1.0865 4.2569 4.2569 1.0905 1.0905
O5 1.2060 2.3932 2.3989 2.8355 3.4565 2.5410 3.9016 3.1064 3.1064 2.7953 2.7953
O6 2.3932 1.2060 2.8355 2.3989 3.4565 3.9016 2.5410 2.7953 2.7953 3.1064 3.1064
H7 2.1294 3.5184 1.0865 4.7271 2.5410 3.9016 5.6045 1.7873 1.7873 4.8991 4.8991
H8 3.5184 2.1294 4.7271 1.0865 3.9016 2.5410 5.6045 4.8991 4.8991 1.7873 1.7873
H9 2.1421 2.8477 1.0905 4.2569 3.1064 2.7953 1.7873 4.8991 1.7466 4.4642 4.7937
H10 2.1421 2.8477 1.0905 4.2569 3.1064 2.7953 1.7873 4.8991 1.7466 4.7937 4.4642
H11 2.8477 2.1421 4.2569 1.0905 2.7953 3.1064 4.8991 1.7873 4.4642 4.7937 1.7466
H12 2.8477 2.1421 4.2569 1.0905 2.7953 3.1064 4.8991 1.7873 4.7937 4.4642 1.7466
Maximum atom distance is 5.6045Å 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 116.312 C1 C2 O6 119.682
C2 C1 C3 116.312 C2 C1 O5 119.682
C3 C1 O5 124.006 C4 C2 O6 124.006
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.366 C1 C3 H9 110.140
C1 C3 H10 110.140 C2 C4 H8 109.366
C2 C4 H11 110.140 C2 C4 H12 110.140
H7 C3 H9 110.370 H7 C3 H10 110.370
H8 C4 H11 110.370 H8 C4 H12 110.370
H9 C3 H10 106.422 H11 C4 H12 106.422

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