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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 CH3CH2OH (Ethanol)
1A' CS
1910171554
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 INChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G**
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
1.1695 |
-0.4065 |
0.0000 |
| C2 |
0.0000 |
0.5568 |
0.0000 |
| O3 |
-1.1943 |
-0.2189 |
0.0000 |
| H4 |
-1.9415 |
0.3890 |
0.0000 |
| H5 |
2.1158 |
0.1371 |
0.0000 |
| H6 |
1.1326 |
-1.0440 |
0.8837 |
| H7 |
1.1326 |
-1.0440 |
-0.8837 |
| H8 |
0.0487 |
1.2056 |
0.8844 |
| H9 |
0.0487 |
1.2056 |
-0.8844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5151 |
2.3713 |
3.2111 |
1.0913 |
1.0903 |
1.0903 |
2.1535 |
2.1535 |
| C2 |
1.5151 |
|
1.4241 |
1.9487 |
2.1571 |
2.1509 |
2.1509 |
1.0980 |
1.0980 |
| O3 |
2.3713 |
1.4241 |
|
0.9632 |
3.3292 |
2.6223 |
2.6223 |
2.0872 |
2.0872 |
| H4 |
3.2111 |
1.9487 |
0.9632 |
| 4.0651 |
3.5049 |
3.5049 |
2.3259 |
2.3259 |
| H5 |
1.0913 |
2.1571 |
3.3292 |
4.0651 |
| 1.7727 |
1.7727 |
2.4894 |
2.4894 |
| H6 |
1.0903 |
2.1509 |
2.6223 |
3.5049 |
1.7727 |
| 1.7675 |
2.4971 |
3.0597 |
| H7 |
1.0903 |
2.1509 |
2.6223 |
3.5049 |
1.7727 |
1.7675 |
| 3.0597 |
2.4971 |
| H8 |
2.1535 |
1.0980 |
2.0872 |
2.3259 |
2.4894 |
2.4971 |
3.0597 |
| 1.7688 |
| H9 |
2.1535 |
1.0980 |
2.0872 |
2.3259 |
2.4894 |
3.0597 |
2.4971 |
1.7688 |
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Maximum atom distance is 4.0651Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.522 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.966 |
|
C1 |
C2 |
H9 |
109.966 |
|
C2 |
C1 |
H5 |
110.653 |
|
C2 |
C1 |
H6 |
110.217 |
|
C2 |
C1 |
H7 |
110.217 |
|
C2 |
O3 |
H4 |
107.866 |
|
O3 |
C2 |
H8 |
111.044 |
|
O3 |
C2 |
H9 |
111.044 |
|
H5 |
C1 |
H6 |
108.698 |
|
H5 |
C1 |
H7 |
108.698 |
|
H6 |
C1 |
H7 |
108.298 |
|
H8 |
C2 |
H9 |
107.312 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.