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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8488 -0.7458 0.0000   -0.5544 -0.9845 0.0000
C2 0.0000 0.5646 0.0000   0.5524 0.1166 0.0000
C3 1.5160 0.4082 0.0000   0.0864 1.5676 0.0000
O4 -0.3569 -1.8648 0.0000   -1.7509 -0.7343 0.0000
O5 -0.6063 1.6331 0.0000   1.7232 -0.2560 0.0000
H6 -1.9518 -0.5619 0.0000   -0.1467 -2.0258 0.0000
H7 1.9943 1.3983 0.0000   0.9563 2.2400 0.0000
H8 1.8301 -0.1727 0.8845   -0.5469 1.7550 0.8845
H9 1.8301 -0.1727 -0.8845   -0.5469 1.7550 -0.8845
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.5613 2.6314 1.2224 2.3912 1.1182 3.5609 2.8788 2.8788
C2 1.5613 1.5241 2.4555 1.2286 2.2535 2.1615 2.1622 2.1622
C3 2.6314 1.5241 2.9452 2.4505 3.6010 1.0995 1.1038 1.1038
O4 1.2224 2.4555 2.9452 3.5068 2.0595 4.0219 2.9032 2.9032
O5 2.3912 1.2286 2.4505 3.5068 2.5746 2.6112 3.1591 3.1591
H6 1.1182 2.2535 3.6010 2.0595 2.5746 4.4061 3.9034 3.9034
H7 3.5609 2.1615 1.0995 4.0219 2.6112 4.4061 1.8103 1.8103
H8 2.8788 2.1622 1.1038 2.9032 3.1591 3.9034 1.8103 1.7690
H9 2.8788 2.1622 1.1038 2.9032 3.1591 3.9034 1.8103 1.7690
Maximum atom distance is 4.4061Å 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 117.046 C1 C2 O5 117.493
C2 C1 O4 123.334 C3 C2 O5 125.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 113.469 C2 C3 H7 109.894
C2 C3 H8 109.697 C2 C3 H9 109.697
O4 C1 H6 123.197 H7 C3 H8 110.493
H7 C3 H9 110.493 H8 C3 H9 106.510

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