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Geometry for C3H4O2 (β–Propiolactone) 1A' CS

1910171554
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 INChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N

HF/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0468 -0.3060 0.0000   -0.2682 -1.0571 0.0000
C2 0.0000 0.6427 0.0000   0.6423 0.0231 0.0000
O3 -0.0844 1.8432 0.0000   1.8450 -0.0182 0.0000
C4 1.1016 -0.4426 0.0000   -0.4818 1.0850 0.0000
H5 1.7234 -0.4600 0.8909   -0.5216 1.7058 0.8909
H6 1.7234 -0.4600 -0.8909   -0.5216 1.7058 -0.8909
C7 -0.1016 -1.4164 0.0000   -1.4118 -0.1523 0.0000
H8 -0.1985 -2.0402 -0.8923   -2.0318 -0.2716 -0.8923
H9 -0.1985 -2.0402 0.8923   -2.0318 -0.2716 0.8923
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.4127 2.3548 2.1528 2.9140 2.9140 1.4582 2.1268 2.1268
C2 1.4127 1.2034 1.5464 2.2316 2.2316 2.0616 2.8344 2.8344
O3 2.3548 1.2034 2.5752 3.0605 3.0605 3.2596 3.9862 3.9862
C4 2.1528 1.5464 2.5752 1.0866 1.0866 1.5479 2.2448 2.2448
H5 2.9140 2.2316 3.0605 1.0866 1.7818 2.2448 3.0612 2.4882
H6 2.9140 2.2316 3.0605 1.0866 1.7818 2.2448 2.4882 3.0612
C7 1.4582 2.0616 3.2596 1.5479 2.2448 2.2448 1.0931 1.0931
H8 2.1268 2.8344 3.9862 2.2448 3.0612 2.4882 1.0931 1.7847
H9 2.1268 2.8344 3.9862 2.2448 2.4882 3.0612 1.0931 1.7847
Maximum atom distance is 3.9862Å between atoms O3 and H8.
picture of β–Propiolactone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 O3 128.161 O1 C2 C4 93.243
O1 C7 C4 91.422 C2 O1 C7 91.778
C2 C4 C7 83.557 O3 C2 C4 138.596
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 112.152 O1 C7 H9 112.152
C2 C4 H5 114.766 C2 C4 H6 114.766
C4 C7 H8 115.341 C4 C7 H9 115.341
H5 C4 H6 110.154 H5 C4 C7 115.768
H6 C4 C7 115.768 H8 C7 H9 109.441

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