return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5857 0.4569 0.2765   0.5727 0.5081 0.2054
C2 -0.6652 -0.3617 0.2454   -0.6630 -0.3294 0.2924
C3 -1.8298 0.0760 -0.2098   -1.8269 0.0033 -0.2458
O4 1.6209 -0.3072 -0.3187   1.6314 -0.3229 -0.2400
H5 0.4294 1.4001 -0.2554   0.4092 1.3470 -0.4777
H6 0.8397 0.6990 1.3149   0.8041 0.9236 1.1928
H7 -0.5696 -1.3657 0.6413   -0.5567 -1.2520 0.8505
H8 -2.7163 -0.5415 -0.1901   -2.7027 -0.6203 -0.1368
H9 -1.9441 1.0701 -0.6221   -1.9513 0.9130 -0.8188
H10 2.4490 0.1686 -0.2117   2.4490 0.1807 -0.2015
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4952 2.4932 1.4177 1.0942 1.0960 2.1885 3.4811 2.7538 1.9477
C2 1.4952 1.3248 2.3553 2.1338 2.1291 1.0835 2.1046 2.1067 3.1920
C3 2.4932 1.3248 3.4736 2.6191 3.1367 2.0955 1.0806 1.0823 4.2798
O4 1.4177 2.3553 3.4736 2.0830 2.0716 2.6154 4.3455 3.8339 0.9611
H5 1.0942 2.1338 2.6191 2.0830 1.7680 3.0744 3.6973 2.4243 2.3659
H6 1.0960 2.1291 3.1367 2.0716 1.7680 2.5889 4.0557 3.4116 2.2808
H7 2.1885 1.0835 2.0955 2.6154 3.0744 2.5889 2.4452 3.0690 3.4920
H8 3.4811 2.1046 1.0806 4.3455 3.6973 4.0557 2.4452 1.8386 5.2140
H9 2.7538 2.1067 1.0823 3.8339 2.4243 3.4116 3.0690 1.8386 4.5034
H10 1.9477 3.1920 4.2798 0.9611 2.3659 2.2808 3.4920 5.2140 4.5034
Maximum atom distance is 5.2140Å 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 124.175 C2 C1 O4 107.886
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.204 C1 O4 H10 108.397
C2 C1 H5 110.020 C2 C1 H6 109.539
C2 C3 H8 121.744 C2 C3 H9 121.817
C3 C2 H7 120.616 O4 C1 H5 111.397
O4 C1 H6 110.341 H5 C1 H6 107.654
H8 C3 H9 116.439

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