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Geometry for C3H4O2 (propanedial) 1A C1

1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2 INChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0198 0.7560 0.3140   0.0112 0.7616 0.3005
C2 -1.0530 -0.3607 0.1275   1.0596 -0.3424 0.1236
C3 1.3124 0.3439 -0.2936   -1.3203 0.3186 -0.2869
O4 -2.1907 -0.1756 -0.2388   2.1908 -0.1464 -0.2569
O5 1.9158 -0.6503 0.0573   -1.9049 -0.6782 0.0872
H6 0.1338 0.8467 1.4058   -0.1335 0.8692 1.3920
H7 -0.4097 1.7037 -0.0837   0.3827 1.7080 -0.1174
H8 -0.6483 -1.3777 0.3663   0.6728 -1.3610 0.3840
H9 1.6859 0.9993 -1.1234   -1.7116 0.9536 -1.1243
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.5327 1.5212 2.4261 2.4063 1.1063 1.0992 2.2249 2.2438
C2 1.5327 2.5038 1.2095 2.9837 2.1214 2.1726 1.1203 3.3039
C3 1.5212 2.5038 3.5419 1.2147 2.1284 2.2043 2.6914 1.1214
O4 2.4261 1.2095 3.5419 4.1444 3.0254 2.5937 2.0471 4.1462
O5 2.4063 2.9837 1.2147 4.1444 2.6898 3.3120 2.6831 2.0416
H6 1.1063 2.1214 2.1284 3.0254 2.6898 1.8023 2.5768 2.9714
H7 1.0992 2.1726 2.2043 2.5937 3.3120 1.8023 3.1232 2.4431
H8 2.2249 1.1203 2.6914 2.0471 2.6831 2.5768 3.1232 3.6494
H9 2.2438 3.3039 1.1214 4.1462 2.0416 2.9714 2.4431 3.6494
Maximum atom distance is 4.1462Å between atoms O4 and H9.
picture of propanedial
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 124.013 C1 C3 O5 122.776
C2 C1 C3 110.144
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.075 C1 C3 H9 115.396
C2 C1 H6 105.866 C2 C1 H7 110.185
C3 C1 H6 107.145 C3 C1 H7 113.563
O4 C2 H8 122.912 O5 C3 H9 121.782
H6 C1 H7 109.607

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