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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

MP2/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5862 0.4422 0.3154   -0.5883 -0.3691 0.3955
C2 -0.6683 -0.3627 0.2774   0.6572 0.4273 0.2015
C3 -1.8134 0.0850 -0.2367   1.8194 -0.1059 -0.1742
O4 1.6046 -0.2948 -0.3674   -1.5988 0.1769 -0.4574
H5 0.4143 1.4138 -0.1596   -0.3938 -1.4199 0.1568
H6 0.8762 0.6163 1.3580   -0.9009 -0.3073 1.4442
H7 -0.6048 -1.3571 0.7053   0.5720 1.4916 0.3913
H8 -2.7092 -0.5204 -0.2337   2.7076 0.4993 -0.2903
H9 -1.8824 1.0715 -0.6783   1.9104 -1.1655 -0.3790
H10 2.4416 0.1473 -0.1894   -2.4345 -0.2274 -0.2009
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4910 2.4881 1.4306 1.0951 1.0960 2.1928 3.4767 2.7345 1.9453
C2 1.4910 1.3327 2.3636 2.1257 2.1240 1.0845 2.1098 2.1082 3.1858
C3 2.4881 1.3327 3.4416 2.5951 3.1717 2.1042 1.0811 1.0831 4.2557
O4 1.4306 2.3636 3.4416 2.0927 2.0827 2.6761 4.3218 3.7580 0.9631
H5 1.0951 2.1257 2.5951 2.0927 1.7756 3.0765 3.6746 2.3793 2.3905
H6 1.0960 2.1240 3.1717 2.0827 1.7756 2.5522 4.0842 3.4589 2.2505
H7 2.1928 1.0845 2.1042 2.6761 3.0765 2.5522 2.4516 3.0733 3.5135
H8 3.4767 2.1098 1.0811 4.3218 3.6746 4.0842 2.4516 1.8481 5.1940
H9 2.7345 2.1082 1.0831 3.7580 2.3793 3.4589 3.0733 1.8481 4.4486
H10 1.9453 3.1858 4.2557 0.9631 2.3905 2.2505 3.5135 5.1940 4.4486
Maximum atom distance is 5.1940Å 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 123.469 C2 C1 O4 107.979
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.836 C1 O4 H10 107.092
C2 C1 H5 109.622 C2 C1 H6 109.426
C2 C3 H8 121.521 C2 C3 H9 121.195
C3 C2 H7 120.695 O4 C1 H5 111.208
O4 C1 H6 110.332 H5 C1 H6 108.260
H8 C3 H9 117.284

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