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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
M06-2X/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0920 |
0.5084 |
-0.0996 |
|
0.1120 |
0.5087 |
-0.0743 |
| C2 |
1.2261 |
-0.1650 |
0.0112 |
|
-1.2316 |
-0.1174 |
0.0020 |
| O3 |
-1.1631 |
-0.3404 |
0.0233 |
|
1.1489 |
-0.3862 |
0.0074 |
| H4 |
-0.2351 |
1.5321 |
0.2512 |
|
0.2939 |
1.5075 |
0.3267 |
| H5 |
1.3022 |
-0.9814 |
-0.7200 |
|
-1.3374 |
-0.8932 |
-0.7686 |
| H6 |
2.0317 |
0.5528 |
-0.1789 |
|
-2.0082 |
0.6398 |
-0.1530 |
| H7 |
1.3833 |
-0.6037 |
1.0122 |
|
-1.4085 |
-0.5985 |
0.9800 |
| H8 |
-1.9819 |
0.1628 |
-0.0198 |
|
1.9868 |
0.0862 |
-0.0101 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4843 |
1.3722 |
1.0915 |
2.1326 |
2.1256 |
2.1562 |
1.9229 |
| C2 |
1.4843 |
| 2.3957 |
2.2523 |
1.0986 |
1.0956 |
1.1042 |
3.2248 |
| O3 |
1.3722 |
2.3957 |
| 2.1022 |
2.6535 |
3.3235 |
2.7444 |
0.9620 |
| H4 |
1.0915 |
2.2523 |
2.1022 |
| 3.1023 |
2.5065 |
2.7857 |
2.2359 |
| H5 |
2.1326 |
1.0986 |
2.6535 |
3.1023 |
| 1.7829 |
1.7748 |
3.5475 |
| H6 |
2.1256 |
1.0956 |
3.3235 |
2.5065 |
1.7829 |
| 1.7823 |
4.0357 |
| H7 |
2.1562 |
1.1042 |
2.7444 |
2.7857 |
1.7748 |
1.7823 |
| 3.6024 |
| H8 |
1.9229 |
3.2248 |
0.9620 |
2.2359 |
3.5475 |
4.0357 |
3.6024 |
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Maximum atom distance is 4.0357Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
113.947 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.424 |
|
C1 |
C2 |
H6 |
110.046 |
|
C1 |
C2 |
H7 |
111.983 |
|
C1 |
O3 |
H8 |
109.683 |
|
C2 |
C1 |
H4 |
121.197 |
|
O3 |
C1 |
H4 |
116.676 |
|
H5 |
C2 |
H6 |
108.694 |
|
H5 |
C2 |
H7 |
107.353 |
|
H6 |
C2 |
H7 |
108.234 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.