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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0092 0.8452 0.0977   0.0268 0.8480 0.0642
C2 -1.3922 0.3232 -0.0865   -1.3842 0.3491 -0.1112
C3 1.0419 -0.2384 0.2963   1.0342 -0.2486 0.3145
O4 -1.6802 -0.8221 -0.0717   -1.6970 -0.7882 -0.0536
O5 2.0711 -0.2526 -0.2818   2.0673 -0.3078 -0.2537
H6 0.0087 1.4913 0.9738   0.0335 1.5283 0.9139
H7 0.2831 1.4630 -0.7489   0.3205 1.4257 -0.8038
H8 -2.1573 1.0871 -0.2492   -2.1312 1.1221 -0.3107
H9 0.7844 -1.0237 1.0068   0.7542 -0.9993 1.0533
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.5068 1.5100 2.3795 2.3666 1.0885 1.0833 2.2074 2.2181
C2 1.5068 2.5273 1.1810 3.5163 2.1098 2.1318 1.0933 2.7834
C3 1.5100 2.5273 2.8081 1.1805 2.1256 2.1362 3.5056 1.0898
O4 2.3795 1.1810 2.8081 3.8001 3.0491 3.0878 1.9758 2.6978
O5 2.3666 3.5163 1.1805 3.8001 2.9784 2.5216 4.4357 1.9775
H6 1.0885 2.1098 2.1256 3.0491 2.9784 1.7446 2.5200 2.6321
H7 1.0833 2.1318 2.1362 3.0878 2.5216 1.7446 2.5192 3.0850
H8 2.2074 1.0933 3.5056 1.9758 4.4357 2.5200 2.5192 3.8323
H9 2.2181 2.7834 1.0898 2.6978 1.9775 2.6321 3.0850 3.8323
Maximum atom distance is 4.4357Å between atoms O5 and H8.
picture of propanedial
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 124.136 C1 C3 O5 122.714
C2 C1 C3 113.802
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.276 C1 C3 H9 116.182
C2 C1 H6 107.673 C2 C1 H7 109.704
C3 C1 H6 108.688 C3 C1 H7 109.827
O4 C2 H8 120.586 O5 C3 H9 121.103
H6 C1 H7 106.890

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