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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

MP2/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0349 -0.2709 0.0000   -0.2365 -1.0433 0.0000
C2 0.0000 0.6226 0.0000   0.6223 0.0206 0.0000
O3 -0.0575 1.8108 0.0000   1.8118 0.0024 0.0000
C4 1.0866 -0.4530 0.0000   -0.4887 1.0710 0.0000
H5 1.7068 -0.4573 0.8906   -0.5135 1.6908 0.8906
H6 1.7068 -0.4573 -0.8906   -0.5135 1.6908 -0.8906
C7 -0.1164 -1.4023 0.0000   -1.3976 -0.1628 0.0000
H8 -0.2477 -2.0045 -0.8938   -1.9952 -0.3139 -0.8938
H9 -0.2477 -2.0045 0.8938   -1.9952 -0.3139 0.8938
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.3672 2.2997 2.1292 2.8887 2.8887 1.4572 2.1033 2.1033
C2 1.3672 1.1896 1.5289 2.2074 2.2074 2.0282 2.7860 2.7860
O3 2.2997 1.1896 2.5365 3.0084 3.0084 3.2136 3.9233 3.9233
C4 2.1292 1.5289 2.5365 1.0853 1.0853 1.5324 2.2330 2.2330
H5 2.8887 2.2074 3.0084 1.0853 1.7812 2.2384 3.0656 2.4928
H6 2.8887 2.2074 3.0084 1.0853 1.7812 2.2384 2.4928 3.0656
C7 1.4572 2.0282 3.2136 1.5324 2.2384 2.2384 1.0857 1.0857
H8 2.1033 2.7860 3.9233 2.2330 3.0656 2.4928 1.0857 1.7875
H9 2.1033 2.7860 3.9233 2.2330 2.4928 3.0656 1.0857 1.7875
Maximum atom distance is 3.9233Å 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 128.035 O1 C2 C4 94.482
O1 C7 C4 90.794 C2 O1 C7 91.737
C2 C4 C7 82.986 O3 C2 C4 137.483
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.762 O1 C7 H9 110.762
C2 C4 H5 114.137 C2 C4 H6 114.137
C4 C7 H8 116.010 C4 C7 H9 116.010
H5 C4 H6 110.286 H5 C4 C7 116.502
H6 C4 C7 116.502 H8 C7 H9 110.813

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