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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
PBEPBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0429 |
-0.6189 |
0.0000 |
|
-1.1888 |
0.2397 |
0.0000 |
C2 |
0.0000 |
0.4992 |
0.0000 |
|
0.1649 |
-0.4712 |
0.0000 |
O3 |
-1.3084 |
0.1280 |
0.0000 |
|
1.2773 |
0.3113 |
0.0000 |
H4 |
2.0659 |
-0.2044 |
0.0000 |
|
-2.0175 |
-0.4895 |
0.0000 |
H5 |
0.9244 |
-1.2554 |
0.8919 |
|
-1.2872 |
0.8796 |
0.8919 |
H6 |
0.9244 |
-1.2554 |
-0.8919 |
|
-1.2872 |
0.8796 |
-0.8919 |
H7 |
0.1475 |
1.2044 |
0.8640 |
|
0.2586 |
-1.1855 |
0.8640 |
H8 |
0.1475 |
1.2044 |
-0.8640 |
|
0.2586 |
-1.1855 |
-0.8640 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5290 |
2.4671 |
1.1038 |
1.1021 |
1.1021 |
2.2074 |
2.2074 |
C2 |
1.5290 |
|
1.3601 |
2.1824 |
2.1745 |
2.1745 |
1.1249 |
1.1249 |
O3 |
2.4671 |
1.3601 |
| 3.3907 |
2.7739 |
2.7739 |
2.0062 |
2.0062 |
H4 |
1.1038 |
2.1824 |
3.3907 |
| 1.7897 |
1.7897 |
2.5321 |
2.5321 |
H5 |
1.1021 |
2.1745 |
2.7739 |
1.7897 |
| 1.7837 |
2.5796 |
3.1204 |
H6 |
1.1021 |
2.1745 |
2.7739 |
1.7897 |
1.7837 |
| 3.1204 |
2.5796 |
H7 |
2.2074 |
1.1249 |
2.0062 |
2.5321 |
2.5796 |
3.1204 |
| 1.7280 |
H8 |
2.2074 |
1.1249 |
2.0062 |
2.5321 |
3.1204 |
2.5796 |
1.7280 |
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Maximum atom distance is 3.3907Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
117.168 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.648 |
|
C1 |
C2 |
H8 |
111.648 |
C2 |
C1 |
H4 |
110.950 |
|
C2 |
C1 |
H5 |
110.424 |
C2 |
C1 |
H6 |
110.424 |
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O3 |
C2 |
H7 |
107.293 |
O3 |
C2 |
H8 |
107.293 |
|
H4 |
C1 |
H5 |
108.455 |
H4 |
C1 |
H6 |
108.455 |
|
H5 |
C1 |
H6 |
108.047 |
H7 |
C2 |
H8 |
100.360 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.