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

HF/SDD


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0797 0.5265 -0.1032   0.0986 0.5283 -0.0734
C2 1.2378 -0.1767 0.0085   -1.2433 -0.1332 -0.0057
O3 -1.1794 -0.3294 0.0328   1.1670 -0.3721 0.0185
H4 -0.2073 1.5273 0.2793   0.2590 1.5012 0.3648
H5 1.2737 -1.0162 -0.6750   -1.3048 -0.9316 -0.7351
H6 2.0490 0.5011 -0.2294   -2.0289 0.5849 -0.2083
H7 1.3989 -0.5617 1.0132   -1.4233 -0.5675 0.9754
H8 -2.0278 0.0860 -0.0822   2.0300 0.0190 -0.0702
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C1 1.4976 1.4002 1.0790 2.1304 2.1325 2.1487 1.9974
C2 1.4976 2.4222 2.2506 1.0832 1.0835 1.0879 3.2774
O3 1.4002 2.4222 2.1103 2.6440 3.3438 2.7682 0.9516
H4 1.0790 2.2506 2.1103 3.0941 2.5303 2.7354 2.3500
H5 2.1304 1.0832 2.6440 3.0941 1.7612 1.7528 3.5308
H6 2.1325 1.0835 3.3438 2.5303 1.7612 1.7596 4.1005
H7 2.1487 1.0879 2.7682 2.7354 1.7528 1.7596 3.6554
H8 1.9974 3.2774 0.9516 2.3500 3.5308 4.1005 3.6554
Maximum atom distance is 4.1005Å 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 113.374
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.242 C1 C2 H6 110.396
C1 C2 H7 111.430 C1 O3 H8 114.940
C2 C1 H4 120.871 O3 C1 H4 116.081
H5 C2 H6 108.753 H5 C2 H7 107.671
H6 C2 H7 108.257

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