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Geometry for C3H4O2 (Methyl glyoxal) 1A' CS

1910171554
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 INChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8404 -0.7339 0.0000   -0.5242 -0.9849 0.0000
C2 0.0000 0.5597 0.0000   0.5451 0.1269 0.0000
C3 1.4991 0.3947 0.0000   0.0445 1.5495 0.0000
O4 -0.3552 -1.8525 0.0000   -1.7237 -0.7661 0.0000
O5 -0.5979 1.6300 0.0000   1.7231 -0.2127 0.0000
H6 -1.9451 -0.5366 0.0000   -0.0816 -2.0161 0.0000
H7 1.9904 1.3775 0.0000   0.8903 2.2510 0.0000
H8 1.8138 -0.1915 0.8815   -0.5978 1.7231 0.8815
H9 1.8138 -0.1915 -0.8815   -0.5978 1.7231 -0.8815
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.5426 2.5975 1.2193 2.3762 1.1222 3.5315 2.8488 2.8488
C2 1.5426 1.5082 2.4382 1.2260 2.2327 2.1519 2.1520 2.1520
C3 2.5975 1.5082 2.9135 2.4338 3.5679 1.0988 1.1044 1.1044
O4 1.2193 2.4382 2.9135 3.4909 2.0638 3.9919 2.8707 2.8707
O5 2.3762 1.2260 2.4338 3.4909 2.5512 2.6006 3.1482 3.1482
H6 1.1222 2.2327 3.5679 2.0638 2.5512 4.3763 3.8762 3.8762
H7 3.5315 2.1519 1.0988 3.9919 2.6006 4.3763 1.8084 1.8084
H8 2.8488 2.1520 1.1044 2.8707 3.1482 3.8762 1.8084 1.7631
H9 2.8488 2.1520 1.1044 2.8707 3.1482 3.8762 1.8084 1.7631
Maximum atom distance is 4.3763Å between atoms H6 and H7.
picture of Methyl glyoxal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 116.729 C1 C2 O5 117.799
C2 C1 O4 123.544 C3 C2 O5 125.472
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 112.886 C2 C3 H7 110.279
C2 C3 H8 109.955 C2 C3 H9 109.955
O4 C1 H6 123.570 H7 C3 H8 110.325
H7 C3 H9 110.325 H8 C3 H9 105.916

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