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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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0824 -0.3065 0.0000   -0.3443 -1.0710 0.0000
C2 0.0000 0.6538 0.0000   0.6534 -0.0230 0.0000
O3 -0.0900 1.8660 0.0000   1.8617 -0.1555 0.0000
C4 1.1107 -0.4417 0.0000   -0.4024 1.1255 0.0000
H5 1.7295 -0.4355 0.8991   -0.3744 1.7438 0.8991
H6 1.7295 -0.4355 -0.8991   -0.3744 1.7438 -0.8991
C7 -0.0674 -1.4602 0.0000   -1.4616 -0.0160 0.0000
H8 -0.1698 -2.0583 -0.9033   -2.0630 -0.0974 -0.9033
H9 -0.1698 -2.0583 0.9033   -2.0630 -0.0974 0.9033
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.4470 2.3885 2.1973 2.9550 2.9550 1.5367 2.1721 2.1721
C2 1.4470 1.2156 1.5600 2.2330 2.2330 2.1150 2.8636 2.8636
O3 2.3885 1.2156 2.6014 3.0685 3.0685 3.3263 4.0278 4.0278
C4 2.1973 1.5600 2.6014 1.0915 1.0915 1.5573 2.2515 2.2515
H5 2.9550 2.2330 3.0685 1.0915 1.7982 2.2555 3.0806 2.4982
H6 2.9550 2.2330 3.0685 1.0915 1.7982 2.2555 2.4982 3.0806
C7 1.5367 2.1150 3.3263 1.5573 2.2555 2.2555 1.0882 1.0882
H8 2.1721 2.8636 4.0278 2.2515 3.0806 2.4982 1.0882 1.8066
H9 2.1721 2.8636 4.0278 2.2515 2.4982 3.0806 1.0882 1.8066
Maximum atom distance is 4.0278Å 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 127.331 O1 C2 C4 93.819
O1 C7 C4 90.499 C2 O1 C7 90.234
C2 C4 C7 85.449 O3 C2 C4 138.850
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.517 O1 C7 H9 110.517
C2 C4 H5 113.556 C2 C4 H6 113.556
C4 C7 H8 115.513 C4 C7 H9 115.513
H5 C4 H6 110.922 H5 C4 C7 115.634
H6 C4 C7 115.634 H8 C7 H9 112.209

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