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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 CH3CH2O (Ethoxy radical)
2A' CS
1910171554
InChI=1S/C2H5O/c1-2-3/h2H2,1H3 INChIKey=VOLGAXAGEUPBDM-UHFFFAOYSA-N
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0559 |
-0.5695 |
0.0000 |
|
1.1728 |
-0.2526 |
0.0000 |
| C2 |
0.0000 |
0.5265 |
0.0000 |
|
-0.1468 |
0.5056 |
0.0000 |
| O3 |
-1.3100 |
0.0537 |
0.0000 |
|
-1.2730 |
-0.3136 |
0.0000 |
| H4 |
2.0645 |
-0.1434 |
0.0000 |
|
2.0226 |
0.4378 |
0.0000 |
| H5 |
0.9441 |
-1.1989 |
0.8861 |
|
1.2409 |
-0.8882 |
0.8861 |
| H6 |
0.9441 |
-1.1989 |
-0.8861 |
|
1.2409 |
-0.8882 |
-0.8861 |
| H7 |
0.0959 |
1.1849 |
0.8776 |
|
-0.2383 |
1.1647 |
0.8776 |
| H8 |
0.0959 |
1.1849 |
-0.8776 |
|
-0.2383 |
1.1647 |
-0.8776 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5219 |
2.4466 |
1.0949 |
1.0926 |
1.0926 |
2.1840 |
2.1840 |
| C2 |
1.5219 |
|
1.3927 |
2.1704 |
2.1572 |
2.1572 |
1.1013 |
1.1013 |
| O3 |
2.4466 |
1.3927 |
| 3.3802 |
2.7267 |
2.7267 |
2.0065 |
2.0065 |
| H4 |
1.0949 |
2.1704 |
3.3802 |
| 1.7760 |
1.7760 |
2.5318 |
2.5318 |
| H5 |
1.0926 |
2.1572 |
2.7267 |
1.7760 |
| 1.7721 |
2.5302 |
3.0842 |
| H6 |
1.0926 |
2.1572 |
2.7267 |
1.7760 |
1.7721 |
| 3.0842 |
2.5302 |
| H7 |
2.1840 |
1.1013 |
2.0065 |
2.5318 |
2.5302 |
3.0842 |
| 1.7551 |
| H8 |
2.1840 |
1.1013 |
2.0065 |
2.5318 |
3.0842 |
2.5302 |
1.7551 |
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Maximum atom distance is 3.3802Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
114.089 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.726 |
|
C1 |
C2 |
H8 |
111.726 |
|
C2 |
C1 |
H4 |
111.029 |
|
C2 |
C1 |
H5 |
110.113 |
|
C2 |
C1 |
H6 |
110.113 |
|
O3 |
C2 |
H7 |
106.549 |
|
O3 |
C2 |
H8 |
106.549 |
|
H4 |
C1 |
H5 |
108.567 |
|
H4 |
C1 |
H6 |
108.567 |
|
H5 |
C1 |
H6 |
108.385 |
|
H7 |
C2 |
H8 |
105.660 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.