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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

B3LYP/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5716 0.5039 0.2248   0.5591 0.5371 0.1738
C2 -0.6639 -0.3569 0.2192   -0.6604 -0.3430 0.2497
C3 -1.8645 0.0490 -0.1835   -1.8622 -0.0084 -0.2109
O4 1.6661 -0.3370 -0.2662   1.6756 -0.3320 -0.2060
H5 0.4074 1.3972 -0.3970   0.3878 1.3516 -0.5465
H6 0.7647 0.8452 1.2564   0.7310 0.9957 1.1629
H7 -0.5053 -1.3608 0.6035   -0.4893 -1.2942 0.7464
H8 -2.7333 -0.5988 -0.1369   -2.7197 -0.6639 -0.1025
H9 -2.0275 1.0474 -0.5807   -2.0375 0.9358 -0.7198
H10 2.5065 0.1892 -0.1788   2.5050 0.2170 -0.1679
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5058 2.5116 1.4650 1.1007 1.1037 2.1864 3.5027 2.7748 2.0014
C2 1.5058 1.3298 2.3801 2.1457 2.1358 1.0867 2.1137 2.1145 3.2416
C3 2.5116 1.3298 3.5526 2.6504 3.1016 2.1106 1.0848 1.0868 4.3732
O4 1.4650 2.3801 3.5526 2.1468 2.1280 2.5534 4.4090 3.9570 0.9954
H5 1.1007 2.1457 2.6504 2.1468 1.7794 3.0726 3.7304 2.4667 2.4316
H6 1.1037 2.1358 3.1016 2.1280 1.7794 2.6279 4.0327 3.3485 2.3504
H7 2.1864 1.0867 2.1106 2.5534 3.0726 2.6279 2.4683 3.0853 3.4764
H8 3.5027 2.1137 1.0848 4.4090 3.7304 4.0327 2.4683 1.8454 5.2988
H9 2.7748 2.1145 1.0868 3.9570 2.4667 3.3485 3.0853 1.8454 4.6319
H10 2.0014 3.2416 4.3732 0.9954 2.4316 2.3504 3.4764 5.2988 4.6319
Maximum atom distance is 5.2988Å 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 124.572 C2 C1 O4 106.475
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.023 C1 O4 H10 107.333
C2 C1 H5 109.841 C2 C1 H6 108.895
C2 C3 H8 121.856 C2 C3 H9 121.766
C3 C2 H7 121.389 O4 C1 H5 112.826
O4 C1 H6 111.105 H5 C1 H6 107.651
H8 C3 H9 116.378

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