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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0105 -0.2599 0.0000   -0.2347 -1.0166 0.0000
C2 0.0000 0.6212 0.0000   0.6210 0.0154 0.0000
O3 -0.0571 1.7859 0.0000   1.7868 -0.0127 0.0000
C4 1.0767 -0.4483 0.0000   -0.4749 1.0653 0.0000
H5 1.6941 -0.4514 0.8849   -0.4933 1.6824 0.8849
H6 1.6941 -0.4514 -0.8849   -0.4933 1.6824 -0.8849
C7 -0.1284 -1.3937 0.0000   -1.3901 -0.1630 0.0000
H8 -0.2690 -1.9905 -0.8871   -1.9832 -0.3184 -0.8871
H9 -0.2690 -1.9905 0.8871   -1.9832 -0.3184 0.8871
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.3407 2.2571 2.0957 2.8521 2.8521 1.4365 2.0813 2.0813
C2 1.3407 1.1661 1.5176 2.1917 2.1917 2.0190 2.7714 2.7714
O3 2.2571 1.1661 2.5054 2.9758 2.9758 3.1804 3.8850 3.8850
C4 2.0957 1.5176 2.5054 1.0790 1.0790 1.5317 2.2308 2.2308
H5 2.8521 2.1917 2.9758 1.0790 1.7697 2.2344 3.0598 2.4945
H6 2.8521 2.1917 2.9758 1.0790 1.7697 2.2344 2.4945 3.0598
C7 1.4365 2.0190 3.1804 1.5317 2.2344 2.2344 1.0784 1.0784
H8 2.0813 2.7714 3.8850 2.2308 3.0598 2.4945 1.0784 1.7742
H9 2.0813 2.7714 3.8850 2.2308 2.4945 3.0598 1.0784 1.7742
Maximum atom distance is 3.8850Å 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 128.282 O1 C2 C4 94.105
O1 C7 C4 89.768 C2 O1 C7 93.205
C2 C4 C7 82.921 O3 C2 C4 137.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.899 O1 C7 H9 110.899
C2 C4 H5 114.079 C2 C4 H6 114.079
C4 C7 H8 116.371 C4 C7 H9 116.371
H5 C4 H6 110.192 H5 C4 C7 116.642
H6 C4 C7 116.642 H8 C7 H9 110.699

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