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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CHOH (1-hydroxy-ethyl radical)
2A C1
1910171554
InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 INChIKey=GAWIXWVDTYZWAW-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0921 |
0.5073 |
-0.1016 |
|
0.1126 |
0.5076 |
-0.0759 |
| C2 |
1.2293 |
-0.1621 |
0.0116 |
|
-1.2348 |
-0.1131 |
0.0018 |
| O3 |
-1.1732 |
-0.3465 |
0.0208 |
|
1.1584 |
-0.3938 |
0.0051 |
| H4 |
-0.2299 |
1.5466 |
0.2519 |
|
0.2906 |
1.5217 |
0.3294 |
| H5 |
1.2903 |
-1.0355 |
-0.6732 |
|
-1.3284 |
-0.9480 |
-0.7259 |
| H6 |
2.0448 |
0.5409 |
-0.2498 |
|
-2.0207 |
0.6342 |
-0.2252 |
| H7 |
1.4397 |
-0.5516 |
1.0407 |
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-1.4641 |
-0.5448 |
1.0098 |
| H8 |
-1.9821 |
0.2001 |
0.0036 |
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1.9885 |
0.1201 |
0.0163 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4856 |
1.3830 |
1.1064 |
2.1490 |
2.1423 |
2.1846 |
1.9176 |
| C2 |
1.4856 |
| 2.4096 |
2.2598 |
1.1115 |
1.1079 |
1.1203 |
3.2317 |
| O3 |
1.3830 |
2.4096 |
| 2.1277 |
2.6505 |
3.3491 |
2.8124 |
0.9764 |
| H4 |
1.1064 |
2.2598 |
2.1277 |
| 3.1360 |
2.5372 |
2.7950 |
2.2237 |
| H5 |
2.1490 |
1.1115 |
2.6505 |
3.1360 |
| 1.7982 |
1.7872 |
3.5627 |
| H6 |
2.1423 |
1.1079 |
3.3491 |
2.5372 |
1.7982 |
| 1.7958 |
4.0492 |
| H7 |
2.1846 |
1.1203 |
2.8124 |
2.7950 |
1.7872 |
1.7958 |
| 3.6537 |
| H8 |
1.9176 |
3.2317 |
0.9764 |
2.2237 |
3.5627 |
4.0492 |
3.6537 |
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Maximum atom distance is 4.0492Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
114.231 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.852 |
|
C1 |
C2 |
H6 |
110.541 |
|
C1 |
C2 |
H7 |
113.186 |
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C1 |
O3 |
H8 |
107.482 |
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C2 |
C1 |
H4 |
120.642 |
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O3 |
C1 |
H4 |
117.019 |
|
H5 |
C2 |
H6 |
108.227 |
|
H5 |
C2 |
H7 |
106.402 |
|
H6 |
C2 |
H7 |
107.402 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.