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Geometry for C3H6O (Propylene oxide) 1A C1

1910171554
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 INChIKey=GOOHAUXETOMSMM-UHFFFAOYSA-N

MP2=FULL/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.8251 -0.7947 -0.2359   -0.7883 -0.8130 -0.2925
C2 -1.5000 0.0960 -0.1507   1.4895 0.1882 -0.1670
H3 -1.3851 0.3094 -1.2104   1.3408 0.4888 -1.2011
H4 -2.0603 -0.8307 -0.0459   2.0986 -0.7132 -0.1557
H5 -2.0741 0.8979 0.3111   2.0318 0.9749 0.3553
C6 -0.1527 -0.0303 0.4936   0.1647 -0.0660 0.4862
H7 -0.1520 -0.2340 1.5603   0.1977 -0.3637 1.5301
C8 1.0328 0.6195 -0.0661   -1.0643 0.5675 0.0076
H9 0.9321 1.2110 -0.9682   -1.0136 1.2415 -0.8392
H10 1.8583 0.8922 0.5795   -1.8884 0.7376 0.6892
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O1 2.4913 2.6558 2.8918 3.4014 1.4397 2.1203 1.4395 2.1380 2.1397
C2 2.4913 1.0871 1.0880 1.0889 1.4988 2.2031 2.5878 2.7976 3.5278
H3 2.6558 1.0871 1.7641 1.7709 2.1303 3.0810 2.6929 2.4982 3.7501
H4 2.8918 1.0880 1.7641 1.7651 2.1380 2.5646 3.4163 3.7381 4.3261
H5 3.4014 1.0889 1.7709 1.7651 2.1417 2.5566 3.1421 3.2821 3.9416
C6 1.4397 1.4988 2.1303 2.1380 2.1417 1.0859 1.4632 2.2033 2.2141
H7 2.1203 2.2031 3.0810 2.5646 2.5566 1.0859 2.1858 3.1076 2.5043
C8 1.4395 2.5878 2.6929 3.4163 3.1421 1.4632 2.1858 1.0834 1.0829
H9 2.1380 2.7976 2.4982 3.7381 3.2821 2.2033 3.1076 1.0834 1.8317
H10 2.1397 3.5278 3.7501 4.3261 3.9416 2.2141 2.5043 1.0829 1.8317
Maximum atom distance is 4.3261Å between atoms H4 and H10.
picture of Propylene oxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C6 C2 115.937 O1 C6 C8 59.450
O1 C8 C6 59.461 C2 C6 C8 121.766
C6 O1 C8 61.089
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C6 H7 113.437 O1 C8 H9 115.135
O1 C8 H10 115.327 C2 C6 H7 116.014
H3 C2 H4 108.396 H3 C2 H5 108.939
H3 C2 C6 109.911 H4 C2 H5 108.351
H4 C2 C6 110.472 H5 C2 C6 110.713
C6 C8 H9 119.055 C6 C8 H10 120.087
H7 C6 C8 117.298 H9 C8 H10 115.459

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