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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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0659 -0.2981 0.0000   -0.3366 -1.0544 0.0000
C2 0.0000 0.6505 0.0000   0.6501 -0.0236 0.0000
O3 -0.0898 1.8506 0.0000   1.8461 -0.1569 0.0000
C4 1.1005 -0.4400 0.0000   -0.3998 1.1157 0.0000
H5 1.7205 -0.4341 0.8982   -0.3714 1.7351 0.8982
H6 1.7205 -0.4341 -0.8982   -0.3714 1.7351 -0.8982
C7 -0.0728 -1.4525 0.0000   -1.4542 -0.0200 0.0000
H8 -0.1810 -2.0496 -0.9033   -2.0548 -0.1065 -0.9033
H9 -0.1810 -2.0496 0.9033   -2.0548 -0.1065 0.9033
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.4269 2.3600 2.1710 2.9307 2.9307 1.5228 2.1602 2.1602
C2 1.4269 1.2034 1.5493 2.2233 2.2233 2.1042 2.8529 2.8529
O3 2.3600 1.2034 2.5814 3.0502 3.0502 3.3031 4.0044 4.0044
C4 2.1710 1.5493 2.5814 1.0914 1.0914 1.5497 2.2469 2.2469
H5 2.9307 2.2233 3.0502 1.0914 1.7964 2.2494 3.0775 2.4951
H6 2.9307 2.2233 3.0502 1.0914 1.7964 2.2494 2.4951 3.0775
C7 1.5228 2.1042 3.3031 1.5497 2.2494 2.2494 1.0882 1.0882
H8 2.1602 2.8529 4.0044 2.2469 3.0775 2.4951 1.0882 1.8066
H9 2.1602 2.8529 4.0044 2.2469 2.4951 3.0775 1.0882 1.8066
Maximum atom distance is 4.0044Å 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 127.389 O1 C2 C4 93.592
O1 C7 C4 89.915 C2 O1 C7 90.962
C2 C4 C7 85.531 O3 C2 C4 139.019
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.555 O1 C7 H9 110.555
C2 C4 H5 113.558 C2 C4 H6 113.558
C4 C7 H8 115.706 C4 C7 H9 115.706
H5 C4 H6 110.765 H5 C4 C7 115.699
H6 C4 C7 115.699 H8 C7 H9 112.213

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