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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

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5859 0.4504 0.2838   -0.5844 -0.4113 0.3407
C2 -0.6659 -0.3628 0.2449   0.6559 0.4078 0.1964
C3 -1.8369 0.0788 -0.2129   1.8415 -0.0788 -0.1687
O4 1.6282 -0.2999 -0.3289   -1.6260 0.2171 -0.3974
H5 0.4279 1.4110 -0.2330   -0.4027 -1.4373 -0.0187
H6 0.8428 0.6684 1.3357   -0.8575 -0.4686 1.4094
H7 -0.5782 -1.3778 0.6399   0.5459 1.4699 0.4282
H8 -2.7290 -0.5454 -0.1894   2.7237 0.5570 -0.2278
H9 -1.9465 1.0828 -0.6254   1.9735 -1.1324 -0.4190
H10 2.4591 0.1617 -0.1917   -2.4525 -0.2321 -0.2037
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4933 2.5010 1.4229 1.1022 1.1045 2.1964 3.4935 2.7640 1.9541
C2 1.4933 1.3326 2.3656 2.1380 2.1283 1.0927 2.1162 2.1182 3.1987
C3 2.5010 1.3326 3.4876 2.6277 3.1507 2.1055 1.0891 1.0910 4.2969
O4 1.4229 2.3656 3.4876 2.0922 2.0798 2.6398 4.3663 3.8442 0.9604
H5 1.1022 2.1380 2.6277 2.0922 1.7846 3.0906 3.7143 2.4289 2.3851
H6 1.1045 2.1283 3.1507 2.0798 1.7846 2.5865 4.0691 3.4348 2.2809
H7 2.1964 1.0927 2.1055 2.6398 3.0906 2.5865 2.4508 3.0867 3.5053
H8 3.4935 2.1162 1.0891 4.3663 3.7143 4.0691 2.4508 1.8584 5.2361
H9 2.7640 2.1182 1.0910 3.8442 2.4289 3.4348 3.0867 1.8584 4.5217
H10 1.9541 3.1987 4.2969 0.9604 2.3851 2.2809 3.5053 5.2361 4.5217
Maximum atom distance is 5.2361Å 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 124.414 C2 C1 O4 108.401
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.412 C1 O4 H10 108.591
C2 C1 H5 110.012 C2 C1 H6 109.104
C2 C3 H8 121.501 C2 C3 H9 121.541
C3 C2 H7 120.168 O4 C1 H5 111.263
O4 C1 H6 110.106 H5 C1 H6 107.934
H8 C3 H9 116.957

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