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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CH2OH (Ethanol)
1A' CS
1910171554
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 INChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1633 |
-0.4175 |
0.0000 |
|
-1.2014 |
0.2904 |
0.0000 |
| C2 |
0.0000 |
0.5579 |
0.0000 |
|
0.0598 |
-0.5547 |
0.0000 |
| O3 |
-1.1905 |
-0.2076 |
0.0000 |
|
1.1614 |
0.3341 |
0.0000 |
| H4 |
-1.9306 |
0.3980 |
0.0000 |
|
1.9622 |
-0.1886 |
0.0000 |
| H5 |
2.1149 |
0.1196 |
0.0000 |
|
-2.0898 |
-0.3457 |
0.0000 |
| H6 |
1.1203 |
-1.0555 |
0.8854 |
|
-1.2270 |
0.9292 |
0.8854 |
| H7 |
1.1203 |
-1.0555 |
-0.8854 |
|
-1.2270 |
0.9292 |
-0.8854 |
| H8 |
0.0596 |
1.2060 |
0.8855 |
|
0.0701 |
-1.2054 |
0.8855 |
| H9 |
0.0596 |
1.2060 |
-0.8855 |
|
0.0701 |
-1.2054 |
-0.8855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5181 |
2.3632 |
3.1996 |
1.0927 |
1.0921 |
1.0921 |
2.1536 |
2.1536 |
| C2 |
1.5181 |
|
1.4153 |
1.9372 |
2.1598 |
2.1545 |
2.1545 |
1.0989 |
1.0989 |
| O3 |
2.3632 |
1.4153 |
|
0.9563 |
3.3215 |
2.6158 |
2.6158 |
2.0845 |
2.0845 |
| H4 |
3.1996 |
1.9372 |
0.9563 |
| 4.0551 |
3.4935 |
3.4935 |
2.3233 |
2.3233 |
| H5 |
1.0927 |
2.1598 |
3.3215 |
4.0551 |
| 1.7759 |
1.7759 |
2.4877 |
2.4877 |
| H6 |
1.0921 |
2.1545 |
2.6158 |
3.4935 |
1.7759 |
| 1.7707 |
2.4979 |
3.0619 |
| H7 |
1.0921 |
2.1545 |
2.6158 |
3.4935 |
1.7759 |
1.7707 |
| 3.0619 |
2.4979 |
| H8 |
2.1536 |
1.0989 |
2.0845 |
2.3233 |
2.4877 |
2.4979 |
3.0619 |
| 1.7710 |
| H9 |
2.1536 |
1.0989 |
2.0845 |
2.3233 |
2.4877 |
3.0619 |
2.4979 |
1.7710 |
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Maximum atom distance is 4.0551Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.281 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.716 |
|
C1 |
C2 |
H9 |
109.716 |
|
C2 |
C1 |
H5 |
110.578 |
|
C2 |
C1 |
H6 |
110.188 |
|
C2 |
C1 |
H7 |
110.188 |
|
C2 |
O3 |
H4 |
107.970 |
|
O3 |
C2 |
H8 |
111.382 |
|
O3 |
C2 |
H9 |
111.382 |
|
H5 |
C1 |
H6 |
108.753 |
|
H5 |
C1 |
H7 |
108.753 |
|
H6 |
C1 |
H7 |
108.326 |
|
H8 |
C2 |
H9 |
107.367 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.