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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
CCD/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0940 |
0.5082 |
-0.1051 |
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-0.0741 |
0.5162 |
-0.0782 |
C2 |
1.2257 |
-0.1642 |
0.0125 |
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1.2184 |
-0.2118 |
0.0035 |
O3 |
-1.1626 |
-0.3411 |
0.0218 |
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-1.1749 |
-0.2966 |
0.0041 |
H4 |
-0.2317 |
1.5189 |
0.2599 |
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-0.1734 |
1.5110 |
0.3395 |
H5 |
1.2889 |
-1.0020 |
-0.6823 |
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1.2504 |
-1.0137 |
-0.7345 |
H6 |
2.0282 |
0.5352 |
-0.2144 |
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2.0477 |
0.4671 |
-0.1865 |
H7 |
1.3937 |
-0.5599 |
1.0204 |
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1.3693 |
-0.6662 |
0.9891 |
H8 |
-1.9688 |
0.1729 |
-0.0018 |
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-1.9606 |
0.2487 |
0.0078 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
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1.4857 |
1.3709 |
1.0835 |
2.1274 |
2.1252 |
2.1496 |
1.9074 |
C2 |
1.4857 |
| 2.3949 |
2.2401 |
1.0903 |
1.0885 |
1.0957 |
3.2123 |
O3 |
1.3709 |
2.3949 |
| 2.0936 |
2.6348 |
3.3174 |
2.7532 |
0.9564 |
H4 |
1.0835 |
2.2401 |
2.0936 |
| 3.0911 |
2.5100 |
2.7462 |
2.2131 |
H5 |
2.1274 |
1.0903 |
2.6348 |
3.0911 |
| 1.7688 |
1.7623 |
3.5293 |
H6 |
2.1252 |
1.0885 |
3.3174 |
2.5100 |
1.7688 |
| 1.7682 |
4.0190 |
H7 |
2.1496 |
1.0957 |
2.7532 |
2.7462 |
1.7623 |
1.7682 |
| 3.5900 |
H8 |
1.9074 |
3.2123 |
0.9564 |
2.2131 |
3.5293 |
4.0190 |
3.5900 |
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Maximum atom distance is 4.0190Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
113.873 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.413 |
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C1 |
C2 |
H6 |
110.340 |
C1 |
C2 |
H7 |
111.866 |
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C1 |
O3 |
H8 |
108.774 |
C2 |
C1 |
H4 |
120.561 |
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O3 |
C1 |
H4 |
116.594 |
H5 |
C2 |
H6 |
108.557 |
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H5 |
C2 |
H7 |
107.448 |
H6 |
C2 |
H7 |
108.099 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.