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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0327 -0.2779 0.0000   -0.3146 -1.0221 0.0000
C2 0.0000 0.6286 0.0000   0.6282 -0.0224 0.0000
O3 -0.0721 1.8139 0.0000   1.8102 -0.1368 0.0000
C4 1.0848 -0.4442 0.0000   -0.4052 1.0999 0.0000
H5 1.7095 -0.4400 0.8897   -0.3787 1.7241 0.8897
H6 1.7095 -0.4400 -0.8897   -0.3787 1.7241 -0.8897
C7 -0.1023 -1.4140 0.0000   -1.4167 -0.0518 0.0000
H8 -0.2379 -2.0151 -0.8955   -2.0223 -0.1658 -0.8955
H9 -0.2379 -2.0151 0.8955   -2.0223 -0.1658 0.8955
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.3741 2.3018 2.1240 2.8875 2.8875 1.4684 2.1099 2.1099
C2 1.3741 1.1874 1.5257 2.2036 2.2036 2.0452 2.8014 2.8014
O3 2.3018 1.1874 2.5372 3.0076 3.0076 3.2280 3.9358 3.9358
C4 2.1240 1.5257 2.5372 1.0872 1.0872 1.5329 2.2404 2.2404
H5 2.8875 2.2036 3.0076 1.0872 1.7795 2.2412 3.0758 2.5046
H6 2.8875 2.2036 3.0076 1.0872 1.7795 2.2412 2.5046 3.0758
C7 1.4684 2.0452 3.2280 1.5329 2.2412 2.2412 1.0871 1.0871
H8 2.1099 2.8014 3.9358 2.2404 3.0758 2.5046 1.0871 1.7911
H9 2.1099 2.8014 3.9358 2.2404 2.5046 3.0758 1.0871 1.7911
Maximum atom distance is 3.9358Å 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 127.799 O1 C2 C4 94.038
O1 C7 C4 90.068 C2 O1 C7 91.963
C2 C4 C7 83.930 O3 C2 C4 138.162
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.415 O1 C7 H9 110.415
C2 C4 H5 113.946 C2 C4 H6 113.946
C4 C7 H8 116.515 C4 C7 H9 116.515
H5 C4 H6 109.850 H5 C4 C7 116.580
H6 C4 C7 116.580 H8 C7 H9 110.935

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