return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0281 -0.2777 0.0000   -0.2432 -1.0368 0.0000
C2 0.0000 0.6228 0.0000   0.6225 0.0208 0.0000
O3 -0.0741 1.8047 0.0000   1.8062 -0.0138 0.0000
C4 1.0821 -0.4409 0.0000   -0.4768 1.0668 0.0000
H5 1.7041 -0.4342 0.8907   -0.4908 1.6886 0.8907
H6 1.7041 -0.4342 -0.8907   -0.4908 1.6886 -0.8907
C7 -0.1016 -1.4050 0.0000   -1.4008 -0.1485 0.0000
H8 -0.2367 -2.0044 -0.8963   -1.9954 -0.3035 -0.8963
H9 -0.2367 -2.0044 0.8963   -1.9954 -0.3035 0.8963
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.3667 2.2906 2.1165 2.8779 2.8779 1.4591 2.1003 2.1003
C2 1.3667 1.1842 1.5174 2.1941 2.1941 2.0303 2.7860 2.7860
O3 2.2906 1.1842 2.5258 2.9946 2.9946 3.2098 3.9165 3.9165
C4 2.1165 1.5174 2.5258 1.0864 1.0864 1.5266 2.2332 2.2332
H5 2.8779 2.1941 2.9946 1.0864 1.7813 2.2352 3.0701 2.4964
H6 2.8779 2.1941 2.9946 1.0864 1.7813 2.2352 2.4964 3.0701
C7 1.4591 2.0303 3.2098 1.5266 2.2352 2.2352 1.0867 1.0867
H8 2.1003 2.7860 3.9165 2.2332 3.0701 2.4964 1.0867 1.7927
H9 2.1003 2.7860 3.9165 2.2332 2.4964 3.0701 1.0867 1.7927
Maximum atom distance is 3.9165Å 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 127.629 O1 C2 C4 94.274
O1 C7 C4 90.257 C2 O1 C7 91.799
C2 C4 C7 83.670 O3 C2 C4 138.097
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.319 O1 C7 H9 110.319
C2 C4 H5 113.823 C2 C4 H6 113.823
C4 C7 H8 116.403 C4 C7 H9 116.403
H5 C4 H6 110.142 H5 C4 C7 116.607
H6 C4 C7 116.607 H8 C7 H9 111.135

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