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Geometry for C3H6O (2-Propen-1-ol) 1A C1

1910171554
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 INChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N

PBE1PBE/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5855 0.4530 0.2702   -0.5838 -0.3978 0.3494
C2 -0.6640 -0.3608 0.2400   0.6525 0.4171 0.1701
C3 -1.8351 0.0746 -0.2056   1.8401 -0.0782 -0.1522
O4 1.6271 -0.2997 -0.3243   -1.6244 0.1906 -0.4094
H5 0.4196 1.4064 -0.2529   -0.3907 -1.4365 0.0429
H6 0.8269 0.6862 1.3201   -0.8441 -0.4089 1.4204
H7 -0.5631 -1.3714 0.6312   0.5265 1.4851 0.3368
H8 -2.7224 -0.5488 -0.1767   2.7162 0.5555 -0.2400
H9 -1.9502 1.0751 -0.6146   1.9807 -1.1399 -0.3382
H10 2.4534 0.1494 -0.1409   -2.4469 -0.2267 -0.1500
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4915 2.4958 1.4159 1.1000 1.1023 2.1859 3.4851 2.7568 1.9365
C2 1.4915 1.3265 2.3604 2.1308 2.1179 1.0883 2.1086 2.1087 3.1817
C3 2.4958 1.3265 3.4844 2.6191 3.1286 2.0998 1.0848 1.0870 4.2896
O4 1.4159 2.3604 3.4844 2.0914 2.0776 2.6189 4.3592 3.8434 0.9582
H5 1.1000 2.1308 2.6191 2.0914 1.7773 3.0763 3.7015 2.4201 2.3935
H6 1.1023 2.1179 3.1286 2.0776 1.7773 2.5769 4.0451 3.4069 2.2513
H7 2.1859 1.0883 2.0998 2.6189 3.0763 2.5769 2.4478 3.0759 3.4653
H8 3.4851 2.1086 1.0848 4.3592 3.7015 4.0451 2.4478 1.8507 5.2228
H9 2.7568 2.1087 1.0870 3.8434 2.4201 3.4069 3.0759 1.8507 4.5247
H10 1.9365 3.1817 4.2896 0.9582 2.3935 2.2513 3.4653 5.2228 4.5247
Maximum atom distance is 5.2228Å between atoms H8 and H10.
picture of 2-Propen-1-ol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.563 C2 C1 O4 108.524
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.945 C1 O4 H10 107.747
C2 C1 H5 109.690 C2 C1 H6 108.551
C2 C3 H8 121.636 C2 C3 H9 121.469
C3 C2 H7 120.488 O4 C1 H5 111.842
O4 C1 H6 110.567 H5 C1 H6 107.614
H8 C3 H9 116.894

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