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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

B2PLYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.8265 -0.7917 -0.2393   0.8654 -0.7743 -0.1372
C2 -1.5075 0.0987 -0.1494   -1.5073 0.0114 -0.1808
H3 -1.4065 0.3279 -1.2128   -1.3962 0.1250 -1.2617
H4 -2.0708 -0.8336 -0.0520   -2.0303 -0.9294 0.0128
H5 -2.0839 0.8963 0.3296   -2.1276 0.8298 0.1975
C6 -0.1523 -0.0340 0.4896   -0.1600 0.0138 0.4881
H7 -0.1557 -0.2466 1.5592   -0.1744 -0.0780 1.5747
C8 1.0406 0.6166 -0.0625   1.0131 0.6533 -0.1167
H9 0.9514 1.2169 -0.9661   0.9147 1.1443 -1.0831
H10 1.8685 0.8850 0.5906   1.8156 1.0311 0.5137
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O1 2.4998 2.6810 2.9037 3.4122 1.4365 2.1205 1.4354 2.1396 2.1415
C2 2.4998 1.0925 1.0936 1.0944 1.5043 2.2060 2.6017 2.8220 3.5445
H3 2.6810 1.0925 1.7715 1.7779 2.1453 3.0949 2.7193 2.5319 3.7800
H4 2.9037 1.0936 1.7715 1.7715 2.1479 2.5707 3.4328 3.7648 4.3457
H5 3.4122 1.0944 1.7779 1.7715 2.1499 2.5565 3.1614 3.3158 3.9610
C6 1.4365 1.5043 2.1453 2.1479 2.1499 1.0905 1.4666 2.2140 2.2222
H7 2.1205 2.2060 3.0949 2.5707 2.5565 1.0905 2.1922 3.1215 2.5131
C8 1.4354 2.6017 2.7193 3.4328 3.1614 1.4666 2.1922 1.0885 1.0881
H9 2.1396 2.8220 2.5319 3.7648 3.3158 2.2140 3.1215 1.0885 1.8370
H10 2.1415 3.5445 3.7800 4.3457 3.9610 2.2222 2.5131 1.0881 1.8370
Maximum atom distance is 4.3457Å 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 116.414 O1 C6 C8 59.251
O1 C8 C6 59.329 C2 C6 C8 122.257
C6 O1 C8 61.420
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C6 H7 113.391 O1 C8 H9 115.252
O1 C8 H10 115.435 C2 C6 H7 115.537
H3 C2 H4 108.254 H3 C2 H5 108.779
H3 C2 C6 110.407 H4 C2 H5 108.122
H4 C2 C6 110.545 H5 C2 C6 110.657
C6 C8 H9 119.372 C6 C8 H10 120.153
H7 C6 C8 117.272 H9 C8 H10 115.121

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