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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 CH2CH2OH (2-hydroxy ethyl radical)
2A C1
1910171554
InChI=1S/C2H5O/c1-2-3/h3H,1-2H2 INChIKey=HVFGPIFTSJJAKK-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1208 |
-0.3767 |
-0.0588 |
|
1.1054 |
-0.4200 |
-0.0556 |
| C2 |
-0.0013 |
0.5179 |
0.0337 |
|
0.0207 |
0.5183 |
0.0157 |
| C3 |
1.2558 |
-0.2547 |
-0.0126 |
|
-1.2644 |
-0.2080 |
0.0074 |
| H4 |
-1.9229 |
0.1308 |
0.1135 |
|
1.9275 |
0.0628 |
0.0918 |
| H5 |
-0.0639 |
1.0992 |
0.9781 |
|
0.1144 |
1.1291 |
0.9387 |
| H6 |
-0.0249 |
1.2619 |
-0.7836 |
|
0.0635 |
1.2324 |
-0.8272 |
| H7 |
2.1927 |
0.2446 |
-0.2302 |
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-2.1844 |
0.3181 |
-0.2191 |
| H8 |
1.2579 |
-1.3020 |
0.2658 |
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-1.3024 |
-1.2443 |
0.3221 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| O1 |
|
1.4360 |
2.3802 |
0.9647 |
2.0906 |
2.1004 |
3.3756 |
2.5728 |
| C2 |
1.4360 |
|
1.4762 |
1.9619 |
1.1107 |
1.1056 |
2.2267 |
2.2251 |
| C3 |
2.3802 |
1.4762 |
| 3.2045 |
2.1346 |
2.1295 |
1.0837 |
1.0836 |
| H4 |
0.9647 |
1.9619 |
3.2045 |
| 2.2675 |
2.3848 |
4.1316 |
3.4919 |
| H5 |
2.0906 |
1.1107 |
2.1346 |
2.2675 |
| 1.7697 |
2.6987 |
2.8320 |
| H6 |
2.1004 |
1.1056 |
2.1295 |
2.3848 |
1.7697 |
| 2.5018 |
3.0529 |
| H7 |
3.3756 |
2.2267 |
1.0837 |
4.1316 |
2.6987 |
2.5018 |
| 1.8740 |
| H8 |
2.5728 |
2.2251 |
1.0836 |
3.4919 |
2.8320 |
3.0529 |
1.8740 |
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Maximum atom distance is 4.1316Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
109.620 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H5 |
109.687 |
|
O1 |
C2 |
H6 |
110.792 |
|
C2 |
O1 |
H4 |
108.000 |
|
C2 |
C3 |
H7 |
120.091 |
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C2 |
C3 |
H8 |
119.957 |
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C3 |
C2 |
H5 |
110.404 |
|
C3 |
C2 |
H6 |
110.315 |
|
H5 |
C2 |
H6 |
105.972 |
|
H7 |
C3 |
H8 |
119.681 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.