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 C3H5OH (Cyclopropanol) 1A C1

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

PBEPBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2374 -0.0101 0.4807   0.2386 -0.0137 0.4800
C2 0.9106 -0.7450 -0.1336   -0.9342 -0.7168 -0.1245
C3 0.8934 0.7728 -0.1391   -0.8689 0.7997 -0.1426
O4 -1.4674 -0.1115 -0.1988   1.4624 -0.1597 -0.2026
H5 -0.3110 -0.0119 1.5737   0.3160 -0.0089 1.5727
H6 1.6093 -1.2641 0.5205   -1.6469 -1.2080 0.5362
H7 0.7052 -1.2415 -1.0808   -0.7480 -1.2273 -1.0681
H8 1.5794 1.3113 0.5143   -1.5351 1.3651 0.5084
H9 0.6853 1.2554 -1.0933   -0.6489 1.2676 -1.1015
H10 -1.9290 0.7366 -0.0920   1.9511 0.6741 -0.1043
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4951 1.5086 1.4089 1.0954 2.2326 2.2007 2.2467 2.2204 1.9357
C2 1.4951 1.5179 2.4617 2.2236 1.0889 1.0889 2.2573 2.2301 3.2031
C3 1.5086 1.5179 2.5217 2.2361 2.2576 2.2315 1.0896 1.0894 2.8230
O4 1.4089 2.4617 2.5217 2.1186 3.3633 2.6028 3.4374 2.7023 0.9714
H5 1.0954 2.2236 2.2361 2.1186 2.5229 3.0969 2.5391 3.1163 2.4398
H6 2.2326 1.0889 2.2576 3.3633 2.5229 1.8390 2.5756 3.1315 4.1107
H7 2.2007 1.0889 2.2315 2.6028 3.0969 1.8390 3.1345 2.4970 3.4394
H8 2.2467 2.2573 1.0896 3.4374 2.5391 2.5756 3.1345 1.8403 3.6064
H9 2.2204 2.2301 1.0894 2.7023 3.1163 3.1315 2.4970 1.8403 2.8471
H10 1.9357 3.2031 2.8230 0.9714 2.4398 4.1107 3.4394 3.6064 2.8471
Maximum atom distance is 4.1107Å 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 60.084 C1 C3 C2 59.208
C2 C1 C3 60.708 C2 C1 O4 115.896
C3 C1 O4 119.580
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.700 C1 C2 H7 115.895
C1 C3 H8 118.818 C1 C3 H9 116.523
C1 O4 H10 107.395 C2 C1 H5 117.436
C2 C3 H8 119.006 C2 C3 H9 116.633
C3 C1 H5 117.464 C3 C2 H6 119.085
C3 C2 H7 116.787 O4 C1 H5 114.987
H6 C2 H7 115.226 H8 C3 H9 115.246

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