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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0926 |
0.5090 |
-0.1095 |
|
0.1128 |
0.5104 |
-0.0802 |
| C2 |
1.2270 |
-0.1655 |
0.0125 |
|
-1.2326 |
-0.1176 |
0.0020 |
| O3 |
-1.1649 |
-0.3410 |
0.0245 |
|
1.1506 |
-0.3873 |
0.0060 |
| H4 |
-0.2279 |
1.5154 |
0.2747 |
|
0.2863 |
1.4872 |
0.3608 |
| H5 |
1.2857 |
-1.0122 |
-0.6736 |
|
-1.3223 |
-0.9209 |
-0.7313 |
| H6 |
2.0295 |
0.5325 |
-0.2275 |
|
-2.0063 |
0.6239 |
-0.1986 |
| H7 |
1.3970 |
-0.5456 |
1.0276 |
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-1.4205 |
-0.5479 |
0.9936 |
| H8 |
-1.9715 |
0.1768 |
-0.0153 |
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1.9769 |
0.0998 |
-0.0035 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4870 |
1.3749 |
1.0857 |
2.1289 |
2.1255 |
2.1503 |
1.9104 |
| C2 |
1.4870 |
| 2.3984 |
2.2385 |
1.0914 |
1.0903 |
1.0971 |
3.2169 |
| O3 |
1.3749 |
2.3984 |
| 2.0945 |
2.6351 |
3.3212 |
2.7589 |
0.9593 |
| H4 |
1.0857 |
2.2385 |
2.0945 |
| 3.0951 |
2.5128 |
2.7304 |
2.2172 |
| H5 |
2.1289 |
1.0914 |
2.6351 |
3.0951 |
| 1.7715 |
1.7676 |
3.5294 |
| H6 |
2.1255 |
1.0903 |
3.3212 |
2.5128 |
1.7715 |
| 1.7713 |
4.0223 |
| H7 |
2.1503 |
1.0971 |
2.7589 |
2.7304 |
1.7676 |
1.7713 |
| 3.5995 |
| H8 |
1.9104 |
3.2169 |
0.9593 |
2.2172 |
3.5294 |
4.0223 |
3.5995 |
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Maximum atom distance is 4.0223Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
113.813 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.366 |
|
C1 |
C2 |
H6 |
110.164 |
|
C1 |
C2 |
H7 |
111.750 |
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C1 |
O3 |
H8 |
108.545 |
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C2 |
C1 |
H4 |
120.134 |
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O3 |
C1 |
H4 |
116.190 |
|
H5 |
C2 |
H6 |
108.582 |
|
H5 |
C2 |
H7 |
107.730 |
|
H6 |
C2 |
H7 |
108.148 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.