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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

wB97X-D/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.8238 -0.7817 -0.2476   0.8617 -0.7672 -0.1412
C2 -1.5025 0.1004 -0.1476   -1.5022 0.0141 -0.1802
H3 -1.4027 0.3436 -1.2062   -1.3921 0.1351 -1.2586
H4 -2.0648 -0.8308 -0.0607   -2.0252 -0.9250 0.0083
H5 -2.0726 0.8922 0.3430   -2.1157 0.8314 0.2046
C6 -0.1512 -0.0431 0.4881   -0.1588 0.0078 0.4875
H7 -0.1499 -0.2746 1.5512   -0.1685 -0.0965 1.5705
C8 1.0356 0.6149 -0.0556   1.0089 0.6504 -0.1131
H9 0.9420 1.2207 -0.9529   0.9068 1.1414 -1.0772
H10 1.8653 0.8696 0.5971   1.8137 1.0177 0.5168
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O1 2.4900 2.6725 2.8951 3.3970 1.4274 2.1074 1.4255 2.1263 2.1272
C2 2.4900 1.0908 1.0913 1.0920 1.5002 2.2036 2.5913 2.8069 3.5338
H3 2.6725 1.0908 1.7691 1.7747 2.1416 3.0911 2.7097 2.5161 3.7694
H4 2.8951 1.0913 1.7691 1.7696 2.1409 2.5640 3.4209 3.7477 4.3324
H5 3.3970 1.0920 1.7747 1.7696 2.1419 2.5530 3.1459 3.2977 3.9461
C6 1.4274 1.5002 2.1416 2.1409 2.1419 1.0880 1.4619 2.2065 2.2161
H7 2.1074 2.2036 3.0911 2.5640 2.5530 1.0880 2.1860 3.1143 2.5061
C8 1.4255 2.5913 2.7097 3.4209 3.1459 1.4619 2.1860 1.0867 1.0859
H9 2.1263 2.8069 2.5161 3.7477 3.2977 2.2065 3.1143 1.0867 1.8380
H10 2.1272 3.5338 3.7694 4.3324 3.9461 2.2161 2.5061 1.0859 1.8380
Maximum atom distance is 4.3324Å 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 116.514 O1 C6 C8 59.114
O1 C8 C6 59.236 C2 C6 C8 122.045
C6 O1 C8 61.650
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C6 H7 113.125 O1 C8 H9 114.971
O1 C8 H10 115.106 C2 C6 H7 115.810
H3 C2 H4 108.337 H3 C2 H5 108.789
H3 C2 C6 110.496 H4 C2 H5 108.295
H4 C2 C6 110.411 H5 C2 C6 110.446
C6 C8 H9 119.214 C6 C8 H10 120.153
H7 C6 C8 117.273 H9 C8 H10 115.552

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