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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
HF/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0826 |
0.5331 |
-0.1084 |
|
-0.0634 |
0.5410 |
-0.0779 |
| C2 |
1.2450 |
-0.1778 |
0.0089 |
|
1.2379 |
-0.2217 |
0.0021 |
| O3 |
-1.1833 |
-0.3335 |
0.0348 |
|
-1.1944 |
-0.2931 |
0.0125 |
| H4 |
-0.2157 |
1.5318 |
0.2965 |
|
-0.1634 |
1.5190 |
0.3831 |
| H5 |
1.2826 |
-1.0156 |
-0.6855 |
|
1.2495 |
-1.0193 |
-0.7391 |
| H6 |
2.0620 |
0.5059 |
-0.2199 |
|
2.0794 |
0.4447 |
-0.1850 |
| H7 |
1.3964 |
-0.5722 |
1.0179 |
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1.3708 |
-0.6782 |
0.9872 |
| H8 |
-2.0326 |
0.0864 |
-0.0904 |
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-2.0279 |
0.1628 |
-0.0908 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5105 |
1.4082 |
1.0858 |
2.1437 |
2.1476 |
2.1628 |
2.0006 |
| C2 |
1.5105 |
| 2.4334 |
2.2669 |
1.0889 |
1.0896 |
1.0939 |
3.2897 |
| O3 |
1.4082 |
2.4334 |
| 2.1175 |
2.6580 |
3.3617 |
2.7710 |
0.9556 |
| H4 |
1.0858 |
2.2669 |
2.1175 |
| 3.1142 |
2.5509 |
2.7470 |
2.3537 |
| H5 |
2.1437 |
1.0889 |
2.6580 |
3.1142 |
| 1.7718 |
1.7639 |
3.5438 |
| H6 |
2.1476 |
1.0896 |
3.3617 |
2.5509 |
1.7718 |
| 1.7713 |
4.1180 |
| H7 |
2.1628 |
1.0939 |
2.7710 |
2.7470 |
1.7639 |
1.7713 |
| 3.6633 |
| H8 |
2.0006 |
3.2897 |
0.9556 |
2.3537 |
3.5438 |
4.1180 |
3.6633 |
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Maximum atom distance is 4.1180Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
112.919 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.057 |
|
C1 |
C2 |
H6 |
110.327 |
|
C1 |
C2 |
H7 |
111.285 |
|
C1 |
O3 |
H8 |
114.264 |
|
C2 |
C1 |
H4 |
120.777 |
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O3 |
C1 |
H4 |
115.610 |
|
H5 |
C2 |
H6 |
108.843 |
|
H5 |
C2 |
H7 |
107.824 |
|
H6 |
C2 |
H7 |
108.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.