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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

M06-2X/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.8869 -0.7139 0.0000   -0.8986 -0.6992 0.0000
C2 0.0000 0.5784 0.0000   0.5630 -0.1329 0.0000
C3 1.5226 0.3089 0.0000   0.6503 1.4109 0.0000
O4 -0.4160 -1.8603 0.0000   -1.9061 0.0225 0.0000
O5 -0.5204 1.7051 0.0000   1.5400 -0.8981 0.0000
H6 -1.9846 -0.4980 0.0000   -0.9405 -1.8171 0.0000
H7 2.0768 1.2530 0.0000   1.6965 1.7335 0.0000
H8 1.7923 -0.2769 0.8872   0.1421 1.8079 0.8872
H9 1.7923 -0.2769 -0.8872   0.1421 1.8079 -0.8872
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.5674 2.6176 1.2393 2.4467 1.1187 3.5570 2.8559 2.8559
C2 1.5674 1.5462 2.4739 1.2411 2.2577 2.1836 2.1751 2.1751
C3 2.6176 1.5462 2.9092 2.4745 3.5988 1.0948 1.0968 1.0968
O4 1.2393 2.4739 2.9092 3.5670 2.0776 3.9883 2.8584 2.8584
O5 2.4467 1.2411 2.4745 3.5670 2.6453 2.6363 3.1724 3.1724
H6 1.1187 2.2577 3.5988 2.0776 2.6453 4.4228 3.8859 3.8859
H7 3.5570 2.1836 1.0948 3.9883 2.6363 4.4228 1.7913 1.7913
H8 2.8559 2.1751 1.0968 2.8584 3.1724 3.8859 1.7913 1.7744
H9 2.8559 2.1751 1.0968 2.8584 3.1724 3.8859 1.7913 1.7744
Maximum atom distance is 4.4228Å 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 114.422 C1 C2 O5 120.749
C2 C1 O4 123.205 C3 C2 O5 124.828
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 113.330 C2 C3 H7 110.376
C2 C3 H8 109.585 C2 C3 H9 109.585
O4 C1 H6 123.465 H7 C3 H8 109.640
H7 C3 H9 109.640 H8 C3 H9 107.973

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