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Geometry for C3H5OH (Cyclopropanol) 1A C1

1910171554
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2 INChIKey=YOXHCYXIAVIFCZ-UHFFFAOYSA-N

PBEPBE/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2398 -0.0079 0.4822   -0.2382 0.0029 0.4831
C2 0.9077 -0.7480 -0.1316   0.8838 -0.7765 -0.1292
C3 0.8982 0.7723 -0.1405   0.9211 0.7433 -0.1489
O4 -1.4661 -0.1091 -0.2024   -1.4695 -0.0654 -0.1968
H5 -0.3166 -0.0054 1.5786   -0.3112 0.0154 1.5796
H6 1.6068 -1.2722 0.5230   1.5688 -1.3173 0.5268
H7 0.6962 -1.2479 -1.0786   0.6537 -1.2763 -1.0720
H8 1.5904 1.3105 0.5116   1.6317 1.2644 0.4971
H9 0.6925 1.2556 -1.0981   0.7269 1.2259 -1.1093
H10 -1.9373 0.7339 -0.0782   -1.9140 0.7925 -0.0771
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4971 1.5138 1.4081 1.0990 2.2383 2.2023 2.2558 2.2278 1.9354
C2 1.4971 1.5204 2.4593 2.2306 1.0918 1.0915 2.2621 2.2349 3.2082
C3 1.5138 1.5204 2.5240 2.2441 2.2632 2.2366 1.0927 1.0922 2.8364
O4 1.4081 2.4593 2.5240 2.1222 3.3648 2.5962 3.4449 2.7063 0.9736
H5 1.0990 2.2306 2.2441 2.1222 2.5335 3.1033 2.5508 3.1262 2.4326
H6 2.2383 1.0918 2.2632 3.3648 2.5335 1.8426 2.5827 3.1390 4.1166
H7 2.2023 1.0915 2.2366 2.5962 3.1033 1.8426 3.1423 2.5036 3.4443
H8 2.2558 2.2621 1.0927 3.4449 2.5508 2.5827 3.1423 1.8441 3.6228
H9 2.2278 2.2349 1.0922 2.7063 3.1262 3.1390 2.5036 1.8441 2.8684
H10 1.9354 3.2082 2.8364 0.9736 2.4326 4.1166 3.4443 3.6228 2.8684
Maximum atom distance is 4.1166Å between atoms H6 and H10.
picture of Cyclopropanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.214 C1 C3 C2 59.131
C2 C1 C3 60.654 C2 C1 O4 115.634
C3 C1 O4 119.456
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.836 C1 C2 H7 115.695
C1 C3 H8 118.982 C1 C3 H9 116.559
C1 O4 H10 107.288 C2 C1 H5 117.629
C2 C3 H8 119.015 C2 C3 H9 116.663
C3 C1 H5 117.501 C3 C2 H6 119.179
C3 C2 H7 116.850 O4 C1 H5 115.103
H6 C2 H7 115.116 H8 C3 H9 115.130

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