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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/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5870 0.4518 0.2705   -0.6026 0.2288 -0.4543
C2 -0.6642 -0.3644 0.2369   0.6719 0.2706 0.3246
C3 -1.8385 0.0768 -0.2046   1.8375 -0.1952 -0.1149
O4 1.6295 -0.3021 -0.3197   -1.6167 -0.3078 0.3748
H5 0.4229 1.4074 -0.2535   -0.4608 -0.3683 -1.3696
H6 0.8284 0.6931 1.3208   -0.8619 1.2545 -0.7709
H7 -0.5652 -1.3774 0.6258   0.5982 0.7382 1.3060
H8 -2.7298 -0.5438 -0.1775   2.7461 -0.1115 0.4749
H9 -1.9548 1.0804 -0.6091   1.9289 -0.6775 -1.0862
H10 2.4563 0.1719 -0.1655   -2.4584 -0.1986 -0.0852
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4942 2.4998 1.4155 1.1021 1.1044 2.1909 3.4918 2.7621 1.9398
C2 1.4942 1.3299 2.3611 2.1358 2.1262 1.0896 2.1144 2.1140 3.1917
C3 2.4998 1.3299 3.4905 2.6243 3.1335 2.1037 1.0864 1.0883 4.2960
O4 1.4155 2.3611 3.4905 2.0935 2.0792 2.6205 4.3683 3.8526 0.9654
H5 1.1021 2.1358 2.6243 2.0935 1.7757 3.0830 3.7084 2.4263 2.3809
H6 1.1044 2.1262 3.1335 2.0792 1.7757 2.5908 4.0541 3.4089 2.2651
H7 2.1909 1.0896 2.1037 2.6205 3.0830 2.5908 2.4548 3.0818 3.4865
H8 3.4918 2.1144 1.0864 4.3683 3.7084 4.0541 2.4548 1.8507 5.2352
H9 2.7621 2.1140 1.0883 3.8526 2.4263 3.4089 3.0818 1.8507 4.5255
H10 1.9398 3.1917 4.2960 0.9654 2.3809 2.2651 3.4865 5.2352 4.5255
Maximum atom distance is 5.2352Å 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 124.441 C2 C1 O4 108.445
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.074 C1 O4 H10 107.619
C2 C1 H5 109.777 C2 C1 H6 108.890
C2 C3 H8 121.778 C2 C3 H9 121.582
C3 C2 H7 120.476 O4 C1 H5 111.916
O4 C1 H6 110.598 H5 C1 H6 107.174
H8 C3 H9 116.640

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