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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

HF/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0835 0.7662 0.0000   -0.1977 0.7449 0.0000
C2 0.0835 -0.7662 0.0000   0.1977 -0.7449 0.0000
C3 1.1748 1.5864 0.0000   0.9231 1.7449 0.0000
C4 -1.1748 -1.5864 0.0000   -0.9231 -1.7449 0.0000
O5 -1.1748 1.2267 0.0000   -1.3459 1.0363 0.0000
O6 1.1748 -1.2267 0.0000   1.3459 -1.0363 0.0000
H7 0.9161 2.6338 0.0000   0.5100 2.7416 0.0000
H8 -0.9161 -2.6338 0.0000   -0.5100 -2.7416 0.0000
H9 1.7730 1.3455 0.8697   1.5507 1.5967 0.8697
H10 1.7730 1.3455 -0.8697   1.5507 1.5967 -0.8697
H11 -1.7730 -1.3455 0.8697   -1.5507 -1.5967 0.8697
H12 -1.7730 -1.3455 -0.8697   -1.5507 -1.5967 -0.8697
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5415 1.5021 2.5934 1.1845 2.3570 2.1183 3.5004 2.1305 2.1305 2.8408 2.8408
C2 1.5415 2.5934 1.5021 2.3570 1.1845 3.5004 2.1183 2.8408 2.8408 2.1305 2.1305
C3 1.5021 2.5934 3.9481 2.3771 2.8131 1.0789 4.7098 1.0827 1.0827 4.2476 4.2476
C4 2.5934 1.5021 3.9481 2.8131 2.3771 4.7098 1.0789 4.2476 4.2476 1.0827 1.0827
O5 1.1845 2.3570 2.3771 2.8131 3.3972 2.5203 3.8692 3.0758 3.0758 2.7804 2.7804
O6 2.3570 1.1845 2.8131 2.3771 3.3972 3.8692 2.5203 2.7804 2.7804 3.0758 3.0758
H7 2.1183 3.5004 1.0789 4.7098 2.5203 3.8692 5.5772 1.7749 1.7749 4.8809 4.8809
H8 3.5004 2.1183 4.7098 1.0789 3.8692 2.5203 5.5772 4.8809 4.8809 1.7749 1.7749
H9 2.1305 2.8408 1.0827 4.2476 3.0758 2.7804 1.7749 4.8809 1.7393 4.4516 4.7793
H10 2.1305 2.8408 1.0827 4.2476 3.0758 2.7804 1.7749 4.8809 1.7393 4.7793 4.4516
H11 2.8408 2.1305 4.2476 1.0827 2.7804 3.0758 4.8809 1.7749 4.4516 4.7793 1.7393
H12 2.8408 2.1305 4.2476 1.0827 2.7804 3.0758 4.8809 1.7749 4.7793 4.4516 1.7393
Maximum atom distance is 5.5772Å 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 116.874 C1 C2 O6 119.102
C2 C1 C3 116.874 C2 C1 O5 119.102
C3 C1 O5 124.024 C4 C2 O6 124.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.222 C1 C3 H9 109.963
C1 C3 H10 109.963 C2 C4 H8 109.222
C2 C4 H11 109.963 C2 C4 H12 109.963
H7 C3 H9 110.392 H7 C3 H10 110.392
H8 C4 H11 110.392 H8 C4 H12 110.392
H9 C3 H10 106.887 H11 C4 H12 106.887

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