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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
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0906 |
0.5177 |
-0.1129 |
|
-0.0700 |
0.5264 |
-0.0831 |
| C2 |
1.2273 |
-0.1673 |
0.0126 |
|
1.2198 |
-0.2156 |
0.0034 |
| O3 |
-1.1659 |
-0.3443 |
0.0264 |
|
-1.1785 |
-0.2994 |
0.0062 |
| H4 |
-0.2249 |
1.5246 |
0.2904 |
|
-0.1661 |
1.5131 |
0.3769 |
| H5 |
1.2794 |
-1.0162 |
-0.6806 |
|
1.2406 |
-1.0249 |
-0.7371 |
| H6 |
2.0419 |
0.5270 |
-0.2237 |
|
2.0615 |
0.4587 |
-0.1925 |
| H7 |
1.3945 |
-0.5598 |
1.0295 |
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1.3689 |
-0.6717 |
0.9963 |
| H8 |
-1.9840 |
0.1763 |
-0.0249 |
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-1.9756 |
0.2548 |
-0.0155 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4905 |
1.3851 |
1.0929 |
2.1335 |
2.1354 |
2.1613 |
1.9260 |
| C2 |
1.4905 |
| 2.3997 |
2.2469 |
1.0972 |
1.0961 |
1.1028 |
3.2298 |
| O3 |
1.3851 |
2.3997 |
| 2.1089 |
2.6326 |
3.3334 |
2.7583 |
0.9711 |
| H4 |
1.0929 |
2.2469 |
2.1089 |
| 3.1083 |
2.5295 |
2.7410 |
2.2387 |
| H5 |
2.1335 |
1.0972 |
2.6326 |
3.1083 |
| 1.7809 |
1.7737 |
3.5358 |
| H6 |
2.1354 |
1.0961 |
3.3334 |
2.5295 |
1.7809 |
| 1.7806 |
4.0461 |
| H7 |
2.1613 |
1.1028 |
2.7583 |
2.7410 |
1.7737 |
1.7806 |
| 3.6149 |
| H8 |
1.9260 |
3.2298 |
0.9711 |
2.2387 |
3.5358 |
4.0461 |
3.6149 |
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Maximum atom distance is 4.0461Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
113.075 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.147 |
|
C1 |
C2 |
H6 |
110.358 |
|
C1 |
C2 |
H7 |
112.037 |
|
C1 |
O3 |
H8 |
108.372 |
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C2 |
C1 |
H4 |
120.068 |
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O3 |
C1 |
H4 |
116.154 |
|
H5 |
C2 |
H6 |
108.574 |
|
H5 |
C2 |
H7 |
107.460 |
|
H6 |
C2 |
H7 |
108.150 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.