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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
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 |
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1.3717 |
-0.6501 |
0.9971 |
| H8 |
-1.9690 |
0.1842 |
0.0009 |
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-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 |
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Maximum atom distance is 4.0172Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
113.633 |
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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 |
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C2 |
C1 |
H4 |
120.374 |
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O3 |
C1 |
H4 |
116.267 |
|
H5 |
C2 |
H6 |
108.590 |
|
H5 |
C2 |
H7 |
107.674 |
|
H6 |
C2 |
H7 |
108.093 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.