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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0843 -0.2671 0.0000   -0.2961 -1.0768 0.0000
C2 0.0000 0.6684 0.0000   0.6681 -0.0179 0.0000
O3 -0.0626 1.8928 0.0000   1.8904 -0.1132 0.0000
C4 1.0882 -0.4365 0.0000   -0.4072 1.0995 0.0000
H5 1.7176 -0.4318 0.8946   -0.3856 1.7286 0.8946
H6 1.7176 -0.4318 -0.8946   -0.3856 1.7286 -0.8946
C7 -0.1063 -1.4371 0.0000   -1.4394 -0.0678 0.0000
H8 -0.2408 -2.0345 -0.9037   -2.0402 -0.1862 -0.9037
H9 -0.2408 -2.0345 0.9037   -2.0402 -0.1862 0.9037
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.4321 2.3894 2.1791 2.9459 2.9459 1.5249 2.1568 2.1568
C2 1.4321 1.2260 1.5508 2.2273 2.2273 2.1082 2.8601 2.8601
O3 2.3894 1.2260 2.5980 3.0615 3.0615 3.3302 4.0339 4.0339
C4 2.1791 1.5508 2.5980 1.0939 1.0939 1.5582 2.2664 2.2664
H5 2.9459 2.2273 3.0615 1.0939 1.7892 2.2667 3.1045 2.5306
H6 2.9459 2.2273 3.0615 1.0939 1.7892 2.2667 2.5306 3.1045
C7 1.5249 2.1082 3.3302 1.5582 2.2667 2.2667 1.0916 1.0916
H8 2.1568 2.8601 4.0339 2.2664 3.1045 2.5306 1.0916 1.8074
H9 2.1568 2.8601 4.0339 2.2664 2.5306 3.1045 1.0916 1.8074
Maximum atom distance is 4.0339Å 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 127.862 O1 C2 C4 93.775
O1 C7 C4 89.941 C2 O1 C7 90.895
C2 C4 C7 85.389 O3 C2 C4 138.363
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 109.931 O1 C7 H9 109.931
C2 C4 H5 113.623 C2 C4 H6 113.623
C4 C7 H8 116.477 C4 C7 H9 116.477
H5 C4 H6 109.735 H5 C4 C7 116.354
H6 C4 C7 116.354 H8 C7 H9 111.757

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