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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
CCD/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0923 |
0.5151 |
-0.1117 |
|
0.1124 |
0.5166 |
-0.0829 |
| C2 |
1.2262 |
-0.1669 |
0.0124 |
|
-1.2317 |
-0.1202 |
-0.0000 |
| O3 |
-1.1636 |
-0.3420 |
0.0260 |
|
1.1496 |
-0.3873 |
0.0102 |
| H4 |
-0.2230 |
1.5175 |
0.2860 |
|
0.2793 |
1.4899 |
0.3697 |
| H5 |
1.2777 |
-1.0118 |
-0.6746 |
|
-1.3121 |
-0.9235 |
-0.7327 |
| H6 |
2.0340 |
0.5240 |
-0.2248 |
|
-2.0115 |
0.6132 |
-0.2010 |
| H7 |
1.3923 |
-0.5527 |
1.0239 |
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-1.4172 |
-0.5544 |
0.9883 |
| H8 |
-1.9752 |
0.1700 |
-0.0235 |
|
1.9803 |
0.0953 |
-0.0089 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4896 |
1.3789 |
1.0863 |
2.1273 |
2.1293 |
2.1527 |
1.9163 |
| C2 |
1.4896 |
| 2.3962 |
2.2388 |
1.0902 |
1.0892 |
1.0953 |
3.2192 |
| O3 |
1.3789 |
2.3962 |
| 2.1001 |
2.6267 |
3.3223 |
2.7519 |
0.9609 |
| H4 |
1.0863 |
2.2388 |
2.1001 |
| 3.0939 |
2.5184 |
2.7276 |
2.2320 |
| H5 |
2.1273 |
1.0902 |
2.6267 |
3.0939 |
| 1.7701 |
1.7632 |
3.5217 |
| H6 |
2.1293 |
1.0892 |
3.3223 |
2.5184 |
1.7701 |
| 1.7694 |
4.0299 |
| H7 |
2.1527 |
1.0953 |
2.7519 |
2.7276 |
1.7632 |
1.7694 |
| 3.5999 |
| H8 |
1.9163 |
3.2192 |
0.9609 |
2.2320 |
3.5217 |
4.0299 |
3.5999 |
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Maximum atom distance is 4.0299Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
113.246 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.132 |
|
C1 |
C2 |
H6 |
110.356 |
|
C1 |
C2 |
H7 |
111.869 |
|
C1 |
O3 |
H8 |
108.648 |
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C2 |
C1 |
H4 |
119.903 |
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O3 |
C1 |
H4 |
116.331 |
|
H5 |
C2 |
H6 |
108.619 |
|
H5 |
C2 |
H7 |
107.571 |
|
H6 |
C2 |
H7 |
108.187 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.