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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

HF/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.8328 -0.7614 -0.2821   -0.7946 -0.8277 -0.1912
C2 -1.4942 0.0992 -0.1429   1.4919 0.1434 -0.1281
H3 -1.3666 0.1572 -1.2182   1.3876 0.0505 -1.2035
H4 -2.1726 -0.7159 0.0902   2.1970 -0.6028 0.2254
H5 -1.9301 1.0293 0.2124   1.8815 1.1308 0.1055
C6 -0.1405 -0.1019 0.5037   0.1325 -0.0270 0.5153
H7 -0.0906 -0.3246 1.5600   0.0668 -0.1072 1.5910
C8 1.0060 0.6410 -0.0422   -1.0297 0.5855 -0.1468
H9 0.8347 1.2562 -0.9106   -0.8629 1.0849 -1.0874
H10 1.8344 0.8588 0.6109   -1.8815 0.8533 0.4558
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O1 2.4850 2.5608 3.0288 3.3294 1.4141 2.1064 1.4333 2.1132 2.1037
C2 2.4850 1.0844 1.0858 1.0869 1.5136 2.2471 2.5602 2.7114 3.4964
H3 2.5608 1.0844 1.7674 1.7677 2.1297 3.0950 2.6919 2.4796 3.7529
H4 3.0288 1.0858 1.7674 1.7662 2.1628 2.5784 3.4587 3.7329 4.3367
H5 3.3294 1.0869 1.7677 1.7662 2.1371 2.6519 2.9726 2.9928 3.7894
C6 1.4141 1.5136 2.1297 2.1628 2.1371 1.0807 1.4712 2.1899 2.1988
H7 2.1064 2.2471 3.0950 2.5784 2.6519 1.0807 2.1684 3.0756 2.4509
C8 1.4333 2.5602 2.6919 3.4587 2.9726 1.4712 2.1684 1.0779 1.0771
H9 2.1132 2.7114 2.4796 3.7329 2.9928 2.1899 3.0756 1.0779 1.8634
H10 2.1037 3.4964 3.7529 4.3367 3.7894 2.1988 2.4509 1.0771 1.8634
Maximum atom distance is 4.3367Å 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 116.113 O1 C6 C8 59.532
O1 C8 C6 58.255 C2 C6 C8 118.122
C6 O1 C8 62.213
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C6 H7 114.540 O1 C8 H9 113.850
O1 C8 H10 113.092 C2 C6 H7 119.088
H3 C2 H4 109.055 H3 C2 H5 109.000
H3 C2 C6 108.997 H4 C2 H5 108.760
H4 C2 C6 111.555 H5 C2 C6 109.436
C6 C8 H9 117.600 C6 C8 H10 118.456
H7 C6 C8 115.519 H9 C8 H10 119.690

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