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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0909 -0.3188 0.0000   -0.3594 -1.0782 0.0000
C2 0.0000 0.6558 0.0000   0.6554 -0.0246 0.0000
O3 -0.0880 1.8933 0.0000   1.8886 -0.1589 0.0000
C4 1.1146 -0.4411 0.0000   -0.3990 1.1303 0.0000
H5 1.7431 -0.4269 0.9015   -0.3612 1.7579 0.9015
H6 1.7431 -0.4269 -0.9015   -0.3612 1.7579 -0.9015
C7 -0.0621 -1.4795 0.0000   -1.4808 -0.0065 0.0000
H8 -0.1850 -2.0768 -0.9107   -2.0823 -0.1070 -0.9107
H9 -0.1850 -2.0768 0.9107   -2.0823 -0.1070 0.9107
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.4628 2.4288 2.2089 2.9759 2.9759 1.5511 2.1774 2.1774
C2 1.4628 1.2406 1.5638 2.2412 2.2412 2.1362 2.8863 2.8863
O3 2.4288 1.2406 2.6260 3.0901 3.0901 3.3729 4.0743 4.0743
C4 2.2089 1.5638 2.6260 1.0990 1.0990 1.5693 2.2790 2.2790
H5 2.9759 2.2412 3.0901 1.0990 1.8029 2.2758 3.1183 2.5377
H6 2.9759 2.2412 3.0901 1.0990 1.8029 2.2758 2.5377 3.1183
C7 1.5511 2.1362 3.3729 1.5693 2.2758 2.2758 1.0960 1.0960
H8 2.1774 2.8863 4.0743 2.2790 3.1183 2.5377 1.0960 1.8214
H9 2.1774 2.8863 4.0743 2.2790 2.5377 3.1183 1.0960 1.8214
Maximum atom distance is 4.0743Å 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 127.708 O1 C2 C4 93.681
O1 C7 C4 90.126 C2 O1 C7 90.222
C2 C4 C7 85.971 O3 C2 C4 138.611
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 109.478 O1 C7 H9 109.478
C2 C4 H5 113.484 C2 C4 H6 113.484
C4 C7 H8 116.403 C4 C7 H9 116.403
H5 C4 H6 110.217 H5 C4 C7 115.937
H6 C4 C7 115.937 H8 C7 H9 112.385

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