return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H6O (Propylene oxide) 1A C1

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

HF/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.8441 -0.8091 -0.3028   0.8971 -0.7987 -0.1274
C2 -1.5060 0.1171 -0.1300   -1.5054 -0.0011 -0.1802
H3 -1.4134 0.3903 -1.1793   -1.3954 0.0758 -1.2601
H4 -2.0777 -0.8082 -0.0681   -2.0262 -0.9314 0.0437
H5 -2.0624 0.8999 0.3881   -2.1206 0.8296 0.1694
C6 -0.1378 -0.0668 0.5016   -0.1495 0.0201 0.5023
H7 -0.1324 -0.3639 1.5383   -0.1600 -0.0766 1.5763
C8 1.0737 0.6160 -0.0231   1.0378 0.6648 -0.1173
H9 0.9922 1.2585 -0.8847   0.9476 1.1284 -1.0862
H10 1.9092 0.8130 0.6285   1.8402 1.0309 0.5021
Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O1 2.5319 2.7025 2.9312 3.4418 1.4705 2.1310 1.4703 2.1530 2.1524
C2 2.5319 1.0882 1.0894 1.0913 1.5181 2.2138 2.6297 2.8484 3.5669
H3 2.7025 1.0882 1.7642 1.7713 2.1591 3.0975 2.7520 2.5744 3.8061
H4 2.9312 1.0894 1.7642 1.7680 2.1535 2.5617 3.4586 3.7898 4.3600
H5 3.4418 1.0913 1.7713 1.7680 2.1568 2.5778 3.1757 3.3286 3.9799
C6 1.4705 1.5181 2.1591 2.1535 2.1568 1.0784 1.4864 2.2260 2.2317
H7 2.1310 2.2138 3.0975 2.5617 2.5778 1.0784 2.2029 3.1253 2.5261
C8 1.4703 2.6297 2.7520 3.4586 3.1757 1.4864 2.2029 1.0778 1.0777
H9 2.1530 2.8484 2.5744 3.7898 3.3286 2.2260 3.1253 1.0778 1.8245
H10 2.1524 3.5669 3.8061 4.3600 3.9799 2.2317 2.5261 1.0777 1.8245
Maximum atom distance is 4.3600Å 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 115.806 O1 C6 C8 59.635
O1 C8 C6 59.645 C2 C6 C8 122.145
C6 O1 C8 60.720
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C6 H7 112.550 O1 C8 H9 114.452
O1 C8 H10 114.412 C2 C6 H7 115.962
H3 C2 H4 108.218 H3 C2 H5 108.723
H3 C2 C6 110.788 H4 C2 H5 108.344
H4 C2 C6 110.274 H5 C2 C6 110.421
C6 C8 H9 119.630 C6 C8 H10 120.160
H7 C6 C8 117.509 H9 C8 H10 115.653

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