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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
PBE1PBE/TZVP
Point group is C1
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0908 |
0.5015 |
-0.0955 |
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-0.0712 |
0.5087 |
-0.0711 |
C2 |
1.2226 |
-0.1626 |
0.0102 |
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1.2154 |
-0.2101 |
0.0030 |
O3 |
-1.1638 |
-0.3385 |
0.0231 |
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-1.1761 |
-0.2939 |
0.0061 |
H4 |
-0.2301 |
1.5262 |
0.2418 |
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-0.1716 |
1.5205 |
0.3154 |
H5 |
1.2951 |
-0.9963 |
-0.6948 |
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1.2573 |
-1.0109 |
-0.7416 |
H6 |
2.0236 |
0.5448 |
-0.2123 |
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2.0437 |
0.4757 |
-0.1846 |
H7 |
1.4065 |
-0.5728 |
1.0153 |
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1.3808 |
-0.6753 |
0.9871 |
H8 |
-1.9751 |
0.1727 |
-0.0231 |
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-1.9669 |
0.2500 |
-0.0157 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
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1.4756 |
1.3679 |
1.0877 |
2.1269 |
2.1182 |
2.1517 |
1.9141 |
C2 |
1.4756 |
| 2.3929 |
2.2397 |
1.0942 |
1.0916 |
1.1010 |
3.2154 |
O3 |
1.3679 |
2.3929 |
| 2.0968 |
2.6447 |
3.3160 |
2.7651 |
0.9600 |
H4 |
1.0877 |
2.2397 |
2.0968 |
| 3.0930 |
2.4998 |
2.7717 |
2.2241 |
H5 |
2.1269 |
1.0942 |
2.6447 |
3.0930 |
| 1.7716 |
1.7653 |
3.5373 |
H6 |
2.1182 |
1.0916 |
3.3160 |
2.4998 |
1.7716 |
| 1.7711 |
4.0205 |
H7 |
2.1517 |
1.1010 |
2.7651 |
2.7717 |
1.7653 |
1.7711 |
| 3.6151 |
H8 |
1.9141 |
3.2154 |
0.9600 |
2.2241 |
3.5373 |
4.0205 |
3.6151 |
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Maximum atom distance is 4.0205Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
114.556 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.840 |
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C1 |
C2 |
H6 |
110.299 |
C1 |
C2 |
H7 |
112.440 |
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C1 |
O3 |
H8 |
109.367 |
C2 |
C1 |
H4 |
121.050 |
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O3 |
C1 |
H4 |
116.821 |
H5 |
C2 |
H6 |
108.286 |
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H5 |
C2 |
H7 |
107.051 |
H6 |
C2 |
H7 |
107.757 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.