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

B3PW91/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0948 0.5021 -0.0998   0.1148 0.5020 -0.0767
C2 1.2264 -0.1614 0.0112   -1.2318 -0.1132 0.0027
O3 -1.1663 -0.3407 0.0226   1.1519 -0.3872 0.0081
H4 -0.2324 1.5249 0.2511   0.2916 1.5014 0.3209
H5 1.2915 -1.0147 -0.6740   -1.3287 -0.9310 -0.7210
H6 2.0262 0.5413 -0.2390   -2.0026 0.6312 -0.2158
H7 1.4277 -0.5489 1.0242   -1.4510 -0.5383 0.9967
H8 -1.9723 0.1795 -0.0116   1.9779 0.1018 -0.0016
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C1 1.4825 1.3687 1.0901 2.1336 2.1259 2.1647 1.9070
C2 1.4825 2.3993 2.2425 1.0963 1.0937 1.1031 3.2168
O3 1.3687 2.3993 2.0988 2.6420 3.3224 2.7884 0.9600
H4 1.0901 2.2425 2.0988 3.1028 2.5118 2.7666 2.2150
H5 2.1336 1.0963 2.6420 3.1028 1.7748 1.7663 3.5380
H6 2.1259 1.0937 3.3224 2.5118 1.7748 1.7727 4.0213
H7 2.1647 1.1031 2.7884 2.7666 1.7663 1.7727 3.6281
H8 1.9070 3.2168 0.9600 2.2150 3.5380 4.0213 3.6281
Maximum atom distance is 4.0213Å 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 114.541
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.760 C1 C2 H6 110.309
C1 C2 H7 112.868 C1 O3 H8 108.687
C2 C1 H4 120.548 O3 C1 H4 116.753
H5 C2 H6 108.276 H5 C2 H7 106.842
H6 C2 H7 107.596

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