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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0368 -0.2784 0.0000   -0.3116 -1.0273 0.0000
C2 0.0000 0.6253 0.0000   0.6250 -0.0201 0.0000
O3 -0.0659 1.8169 0.0000   1.8139 -0.1243 0.0000
C4 1.0854 -0.4449 0.0000   -0.4098 1.0991 0.0000
H5 1.7136 -0.4423 0.8951   -0.3870 1.7269 0.8951
H6 1.7136 -0.4423 -0.8951   -0.3870 1.7269 -0.8951
C7 -0.1063 -1.4116 0.0000   -1.4143 -0.0608 0.0000
H8 -0.2400 -2.0180 -0.8997   -2.0247 -0.1750 -0.8997
H9 -0.2400 -2.0180 0.8997   -2.0247 -0.1750 0.8997
Atom - Atom Distances (Å)
  O1 C2 O3 C4 H5 H6 C7 H8 H9
O1 1.3754 2.3094 2.1287 2.8970 2.8970 1.4663 2.1143 2.1143
C2 1.3754 1.1935 1.5243 2.2085 2.2085 2.0397 2.8025 2.8025
O3 2.3094 1.1935 2.5380 3.0120 3.0120 3.2288 3.9429 3.9429
C4 2.1287 1.5243 2.5380 1.0936 1.0936 1.5344 2.2451 2.2451
H5 2.8970 2.2085 3.0120 1.0936 1.7901 2.2478 3.0856 2.5099
H6 2.8970 2.2085 3.0120 1.0936 1.7901 2.2478 2.5099 3.0856
C7 1.4663 2.0397 3.2288 1.5344 2.2478 2.2478 1.0932 1.0932
H8 2.1143 2.8025 3.9429 2.2451 3.0856 2.5099 1.0932 1.7993
H9 2.1143 2.8025 3.9429 2.2451 2.5099 3.0856 1.0932 1.7993
Maximum atom distance is 3.9429Å 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 127.911 O1 C2 C4 94.324
O1 C7 C4 90.341 C2 O1 C7 91.686
C2 C4 C7 83.648 O3 C2 C4 137.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C7 H8 110.552 O1 C7 H9 110.552
C2 C4 H5 114.040 C2 C4 H6 114.040
C4 C7 H8 116.389 C4 C7 H9 116.389
H5 C4 H6 109.868 H5 C4 C7 116.596
H6 C4 C7 116.596 H8 C7 H9 110.774

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