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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

CCSD/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5892 0.4441 0.3069   0.5752 0.5149 0.2064
C2 -0.6709 -0.3638 0.2687   -0.6700 -0.3069 0.3341
C3 -1.8218 0.0841 -0.2298   -1.8179 -0.0093 -0.2719
O4 1.6127 -0.2960 -0.3576   1.6244 -0.3356 -0.2546
H5 0.4223 1.4124 -0.1786   0.4018 1.3428 -0.4905
H6 0.8702 0.6292 1.3515   0.8317 0.9398 1.1852
H7 -0.5984 -1.3623 0.6874   -0.5890 -1.1814 0.9715
H8 -2.7173 -0.5235 -0.2236   -2.7029 -0.6182 -0.1410
H9 -1.9035 1.0747 -0.6630   -1.9076 0.8540 -0.9216
H10 2.4463 0.1503 -0.1883   2.4467 0.1551 -0.1787
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4974 2.4962 1.4271 1.0960 1.0974 2.1951 3.4858 2.7481 1.9443
C2 1.4974 1.3318 2.3689 2.1331 2.1292 1.0852 2.1108 2.1110 3.1922
C3 2.4962 1.3318 3.4578 2.6082 3.1693 2.1048 1.0822 1.0842 4.2688
O4 1.4271 2.3689 3.4578 2.0899 2.0804 2.6679 4.3380 3.7862 0.9606
H5 1.0960 2.1331 2.6082 2.0899 1.7763 3.0807 3.6887 2.3996 2.3853
H6 1.0974 2.1292 3.1693 2.0804 1.7763 2.5620 4.0841 3.4569 2.2548
H7 2.1951 1.0852 2.1048 2.6679 3.0807 2.5620 2.4543 3.0767 3.5107
H8 3.4858 2.1108 1.0822 4.3380 3.6887 4.0841 2.4543 1.8464 5.2074
H9 2.7481 2.1110 1.0842 3.7862 2.3996 3.4569 3.0767 1.8464 4.4722
H10 1.9443 3.1922 4.2688 0.9606 2.3853 2.2548 3.5107 5.2074 4.4722
Maximum atom distance is 5.2074Å 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 123.735 C2 C1 O4 108.167
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.490 C1 O4 H10 107.419
C2 C1 H5 109.705 C2 C1 H6 109.316
C2 C3 H8 121.609 C2 C3 H9 121.464
C3 C2 H7 120.773 O4 C1 H5 111.169
O4 C1 H6 110.305 H5 C1 H6 108.163
H8 C3 H9 116.927

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