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

ROMP2/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0898 0.5098 -0.1096   -0.0697 0.5182 -0.0815
C2 1.2232 -0.1658 0.0133   1.2158 -0.2138 0.0037
O3 -1.1631 -0.3419 0.0222   -1.1755 -0.2970 0.0038
H4 -0.2264 1.5165 0.2705   -0.1676 1.5071 0.3534
H5 1.2771 -1.0161 -0.6668   1.2377 -1.0270 -0.7220
H6 2.0267 0.5268 -0.2326   2.0461 0.4594 -0.2041
H7 1.3956 -0.5404 1.0288   1.3717 -0.6501 0.9971
H8 -1.9690 0.1842 0.0009   -1.9604 0.2605 0.0118
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C1 1.4818 1.3765 1.0847 2.1230 2.1202 2.1461 1.9104
C2 1.4818 2.3928 2.2355 1.0901 1.0889 1.0961 3.2114
O3 1.3765 2.3928 2.0959 2.6236 3.3158 2.7567 0.9627
H4 1.0847 2.2355 2.0959 3.0908 2.5118 2.7271 2.2101
H5 2.1230 1.0901 2.6236 3.0908 1.7694 1.7650 3.5247
H6 2.1202 1.0889 3.3158 2.5118 1.7694 1.7688 4.0172
H7 2.1461 1.0961 2.7567 2.7271 1.7650 1.7688 3.5920
H8 1.9104 3.2114 0.9627 2.2101 3.5247 4.0172 3.5920
Maximum atom distance is 4.0172Å 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 113.633
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.344 C1 C2 H6 110.192
C1 C2 H7 111.843 C1 O3 H8 108.209
C2 C1 H4 120.374 O3 C1 H4 116.267
H5 C2 H6 108.590 H5 C2 H7 107.674
H6 C2 H7 108.093

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