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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

B97D3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0456 -0.2834 0.0000   -0.3366 -1.0298 0.0000
C2 0.0000 0.6314 0.0000   0.6305 -0.0324 0.0000
O3 -0.0721 1.8313 0.0000   1.8252 -0.1658 0.0000
C4 1.0917 -0.4468 0.0000   -0.3902 1.1131 0.0000
H5 1.7214 -0.4422 0.8969   -0.3534 1.7418 0.8969
H6 1.7214 -0.4422 -0.8969   -0.3534 1.7418 -0.8969
C7 -0.0970 -1.4252 0.0000   -1.4283 -0.0238 0.0000
H8 -0.2347 -2.0279 -0.9041   -2.0372 -0.1304 -0.9041
H9 -0.2347 -2.0279 0.9041   -2.0372 -0.1304 0.9041
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.3893 2.3281 2.1436 2.9131 2.9131 1.4845 2.1256 2.1256
C2 1.3893 1.2021 1.5343 2.2181 2.2181 2.0588 2.8185 2.8185
O3 2.3281 1.2021 2.5581 3.0315 3.0315 3.2566 3.9670 3.9670
C4 2.1436 1.5343 2.5581 1.0959 1.0959 1.5395 2.2531 2.2531
H5 2.9131 2.2181 3.0315 1.0959 1.7939 2.2532 3.0958 2.5180
H6 2.9131 2.2181 3.0315 1.0959 1.7939 2.2532 2.5180 3.0958
C7 1.4845 2.0588 3.2566 1.5395 2.2532 2.2532 1.0953 1.0953
H8 2.1256 2.8185 3.9670 2.2531 3.0958 2.5180 1.0953 1.8082
H9 2.1256 2.8185 3.9670 2.2531 2.5180 3.0958 1.0953 1.8082
Maximum atom distance is 3.9670Å 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 127.947 O1 C2 C4 93.981
O1 C7 C4 90.146 C2 O1 C7 91.740
C2 C4 C7 84.132 O3 C2 C4 138.073
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.278 O1 C7 H9 110.278
C2 C4 H5 113.907 C2 C4 H6 113.907
C4 C7 H8 116.562 C4 C7 H9 116.562
H5 C4 H6 109.796 H5 C4 C7 116.567
H6 C4 C7 116.567 H8 C7 H9 110.993

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