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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
B2PLYP=FULL/6-311G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0919 |
0.5110 |
-0.1085 |
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0.1123 |
0.5117 |
-0.0829 |
C2 |
1.2244 |
-0.1642 |
0.0121 |
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-1.2299 |
-0.1160 |
0.0033 |
O3 |
-1.1633 |
-0.3410 |
0.0240 |
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1.1488 |
-0.3876 |
0.0076 |
H4 |
-0.2301 |
1.5198 |
0.2749 |
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0.2893 |
1.4939 |
0.3505 |
H5 |
1.2827 |
-1.0144 |
-0.6716 |
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-1.3201 |
-0.9281 |
-0.7220 |
H6 |
2.0333 |
0.5266 |
-0.2290 |
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-2.0103 |
0.6175 |
-0.2036 |
H7 |
1.4024 |
-0.5518 |
1.0255 |
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-1.4257 |
-0.5462 |
0.9959 |
H8 |
-1.9773 |
0.1673 |
-0.0137 |
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1.9824 |
0.0893 |
-0.0043 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
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1.4842 |
1.3752 |
1.0881 |
2.1291 |
2.1286 |
2.1560 |
1.9188 |
C2 |
1.4842 |
| 2.3942 |
2.2407 |
1.0925 |
1.0908 |
1.0994 |
3.2188 |
O3 |
1.3752 |
2.3942 |
| 2.0967 |
2.6306 |
3.3219 |
2.7622 |
0.9604 |
H4 |
1.0881 |
2.2407 |
2.0967 |
| 3.0995 |
2.5226 |
2.7423 |
2.2283 |
H5 |
2.1291 |
1.0925 |
2.6306 |
3.0995 |
| 1.7704 |
1.7630 |
3.5294 |
H6 |
2.1286 |
1.0908 |
3.3219 |
2.5226 |
1.7704 |
| 1.7706 |
4.0324 |
H7 |
2.1560 |
1.0994 |
2.7622 |
2.7423 |
1.7630 |
1.7706 |
| 3.6082 |
H8 |
1.9188 |
3.2188 |
0.9604 |
2.2283 |
3.5294 |
4.0324 |
3.6082 |
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Maximum atom distance is 4.0324Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
113.656 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.516 |
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C1 |
C2 |
H6 |
110.583 |
C1 |
C2 |
H7 |
112.267 |
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C1 |
O3 |
H8 |
109.187 |
C2 |
C1 |
H4 |
120.385 |
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O3 |
C1 |
H4 |
116.197 |
H5 |
C2 |
H6 |
108.357 |
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H5 |
C2 |
H7 |
107.086 |
H6 |
C2 |
H7 |
107.874 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.