|
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.
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.