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

MP3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5865 0.4579 0.2823   0.5732 0.5115 0.2078
C2 -0.6660 -0.3650 0.2515   -0.6639 -0.3298 0.3008
C3 -1.8349 0.0772 -0.2142   -1.8318 0.0016 -0.2513
O4 1.6254 -0.3081 -0.3260   1.6362 -0.3262 -0.2442
H5 0.4234 1.4074 -0.2480   0.4029 1.3522 -0.4805
H6 0.8461 0.6978 1.3254   0.8097 0.9324 1.1976
H7 -0.5717 -1.3724 0.6524   -0.5590 -1.2512 0.8706
H8 -2.7275 -0.5399 -0.1971   -2.7136 -0.6214 -0.1413
H9 -1.9437 1.0751 -0.6315   -1.9506 0.9105 -0.8358
H10 2.4560 0.1758 -0.2101   2.4559 0.1872 -0.2011
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4990 2.5010 1.4269 1.0998 1.1013 2.1974 3.4940 2.7601 1.9537
C2 1.4990 1.3337 2.3638 2.1396 2.1375 1.0883 2.1170 2.1180 3.2019
C3 2.5010 1.3337 3.4835 2.6212 3.1533 2.1090 1.0853 1.0871 4.2920
O4 1.4269 2.3638 3.4835 2.0961 2.0847 2.6301 4.3610 3.8399 0.9682
H5 1.0998 2.1396 2.6212 2.0961 1.7770 3.0868 3.7044 2.4209 2.3769
H6 1.1013 2.1375 3.1533 2.0847 1.7770 2.5978 4.0768 3.4285 2.2851
H7 2.1974 1.0883 2.1090 2.6301 3.0868 2.5978 2.4622 3.0856 3.5082
H8 3.4940 2.1170 1.0853 4.3610 3.7044 4.0768 2.4622 1.8469 5.2326
H9 2.7601 2.1180 1.0871 3.8399 2.4209 3.4285 3.0856 1.8469 4.5104
H10 1.9537 3.2019 4.2920 0.9682 2.3769 2.2851 3.5082 5.2326 4.5104
Maximum atom distance is 5.2326Å 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 123.885 C2 C1 O4 107.754
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.350 C1 O4 H10 107.775
C2 C1 H5 109.884 C2 C1 H6 109.632
C2 C3 H8 121.793 C2 C3 H9 121.743
C3 C2 H7 120.762 O4 C1 H5 111.461
O4 C1 H6 110.432 H5 C1 H6 107.676
H8 C3 H9 116.465

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