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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

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.8255 -0.7852 -0.2439   -0.7924 -0.7964 -0.3089
C2 -1.5060 0.1000 -0.1481   1.4960 0.1889 -0.1626
H3 -1.4120 0.3289 -1.2158   1.3679 0.5199 -1.1996
H4 -2.0789 -0.8300 -0.0415   2.1146 -0.7176 -0.1614
H5 -2.0725 0.9057 0.3377   2.0340 0.9683 0.3934
C6 -0.1537 -0.0392 0.4845   0.1659 -0.0805 0.4753
H7 -0.1523 -0.2632 1.5559   0.1987 -0.4116 1.5180
C8 1.0408 0.6145 -0.0574   -1.0699 0.5648 0.0234
H9 0.9534 1.2187 -0.9634   -1.0311 1.2613 -0.8174
H10 1.8712 0.8709 0.6037   -1.8968 0.7115 0.7212
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O1 2.4958 2.6819 2.9119 3.4053 1.4303 2.1137 1.4284 2.1330 2.1341
C2 2.4958 1.0960 1.0975 1.0982 1.4995 2.2063 2.5999 2.8222 3.5447
H3 2.6819 1.0960 1.7796 1.7839 2.1471 3.1015 2.7276 2.5398 3.7926
H4 2.9119 1.0975 1.7796 1.7767 2.1468 2.5661 3.4380 3.7739 4.3489
H5 3.4053 1.0982 1.7839 1.7767 2.1439 2.5568 3.1518 3.3086 3.9528
C6 1.4303 1.4995 2.1471 2.1468 2.1439 1.0945 1.4655 2.2146 2.2232
H7 2.1137 2.2063 3.1015 2.5661 2.5568 1.0945 2.1901 3.1250 2.5075
C8 1.4284 2.5999 2.7276 3.4380 3.1518 1.4655 2.1901 1.0925 1.0919
H9 2.1330 2.8222 2.5398 3.7739 3.3086 2.2146 3.1250 1.0925 1.8491
H10 2.1341 3.5447 3.7926 4.3489 3.9528 2.2232 2.5075 1.0919 1.8491
Maximum atom distance is 4.3489Å 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 116.807 O1 C6 C8 59.094
O1 C8 C6 59.225 C2 C6 C8 122.525
C6 O1 C8 61.681
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C6 H7 113.011 O1 C8 H9 114.940
O1 C8 H10 115.072 C2 C6 H7 115.660
H3 C2 H4 108.444 H3 C2 H5 108.778
H3 C2 C6 110.674 H4 C2 H5 108.027
H4 C2 C6 110.560 H5 C2 C6 110.283
C6 C8 H9 119.217 C6 C8 H10 120.044
H7 C6 C8 116.889 H9 C8 H10 115.663

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