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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

B97D3/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0147 0.7174 0.3754   0.0178 0.7412 0.3257
C2 -1.2436 0.2854 -0.3632   -1.2360 0.2720 -0.3977
C3 1.0903 -0.3576 0.2049   1.0839 -0.3534 0.2428
O4 -2.0067 -0.5528 0.0544   -2.0130 -0.5282 0.0663
O5 2.1652 -0.1621 -0.3030   2.1669 -0.2036 -0.2635
H6 -0.2254 0.7680 1.4443   -0.2348 0.8671 1.3856
H7 0.3955 1.6739 0.0114   0.4130 1.6668 -0.0977
H8 -1.3991 0.7664 -1.3553   -1.3744 0.6857 -1.4222
H9 0.7924 -1.3597 0.5854   0.7708 -1.3242 0.6868
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.5217 1.5302 2.4089 2.4204 1.0968 1.0919 2.2353 2.2278
C2 1.5217 2.4867 1.2080 3.4386 2.1299 2.1806 1.1135 2.7842
C3 1.5302 2.4867 3.1068 1.2048 2.1294 2.1557 3.1456 1.1125
O4 2.4089 1.2080 3.1068 4.2054 2.6171 3.2757 2.0241 2.9611
O5 2.4204 3.4386 1.2048 4.2054 3.1038 2.5694 3.8307 2.0268
H6 1.0968 2.1299 2.1294 2.6171 3.1038 1.8053 3.0357 2.5102
H7 1.0919 2.1806 2.1557 3.2757 2.5694 1.8053 2.4314 3.1128
H8 2.2353 1.1135 3.1456 2.0241 3.8307 3.0357 2.4314 3.6179
H9 2.2278 2.7842 1.1125 2.9611 2.0268 2.5102 3.1128 3.6179
Maximum atom distance is 4.2054Å between atoms O4 and O5.
picture of propanedial
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 124.736 C1 C3 O5 123.364
C2 C1 C3 114.340
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 114.318 C1 C3 H9 115.121
C2 C1 H6 107.490 C2 C1 H7 109.800
C3 C1 H6 108.690 C3 C1 H7 109.941
O4 C2 H8 120.910 O5 C3 H9 121.482
H6 C1 H7 106.230

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