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 CH3CHOH (1-hydroxy-ethyl radical) 2A C1

1910171554
InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 INChIKey=GAWIXWVDTYZWAW-UHFFFAOYSA-N

PBE1PBE/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0940 0.5056 -0.1038   0.1140 0.5061 -0.0780
C2 1.2232 -0.1624 0.0109   -1.2287 -0.1151 -0.0004
O3 -1.1626 -0.3411 0.0259   1.1484 -0.3870 0.0117
H4 -0.2290 1.5228 0.2675   0.2866 1.4974 0.3443
H5 1.2859 -1.0134 -0.6782   -1.3211 -0.9273 -0.7316
H6 2.0283 0.5376 -0.2335   -2.0048 0.6271 -0.2114
H7 1.4149 -0.5541 1.0245   -1.4399 -0.5493 0.9917
H8 -1.9748 0.1772 -0.0302   1.9803 0.1015 -0.0162
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C1 1.4814 1.3695 1.0912 2.1310 2.1265 2.1616 1.9107
C2 1.4814 2.3926 2.2394 1.0968 1.0944 1.1034 3.2163
O3 1.3695 2.3926 2.0986 2.6349 3.3198 2.7723 0.9651
H4 1.0912 2.2394 2.0986 3.1019 2.5134 2.7548 2.2242
H5 2.1310 1.0968 2.6349 3.1019 1.7761 1.7682 3.5312
H6 2.1265 1.0944 3.3198 2.5134 1.7761 1.7750 4.0244
H7 2.1616 1.1034 2.7723 2.7548 1.7682 1.7750 3.6245
H8 1.9107 3.2163 0.9651 2.2242 3.5312 4.0244 3.6245
Maximum atom distance is 4.0244Å between atoms H6 and H8.
picture of 1-hydroxy-ethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 O3 114.059
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.612 C1 C2 H6 110.385
C1 C2 H7 112.680 C1 O3 H8 108.611
C2 C1 H4 120.270 O3 C1 H4 116.588
H5 C2 H6 108.299 H5 C2 H7 106.966
H6 C2 H7 107.724

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