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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1703 |
-0.4062 |
0.0000 |
|
1.2079 |
-0.2751 |
0.0000 |
| C2 |
0.0000 |
0.5578 |
0.0000 |
|
-0.0613 |
0.5545 |
0.0000 |
| O3 |
-1.1943 |
-0.2204 |
0.0000 |
|
-1.1628 |
-0.3504 |
0.0000 |
| H4 |
-1.9453 |
0.3906 |
0.0000 |
|
-1.9764 |
0.1744 |
0.0000 |
| H5 |
2.1186 |
0.1386 |
0.0000 |
|
2.0905 |
0.3707 |
0.0000 |
| H6 |
1.1331 |
-1.0450 |
0.8855 |
|
1.2411 |
-0.9141 |
0.8855 |
| H7 |
1.1331 |
-1.0450 |
-0.8855 |
|
1.2411 |
-0.9141 |
-0.8855 |
| H8 |
0.0465 |
1.2071 |
0.8863 |
|
-0.0865 |
1.2049 |
0.8863 |
| H9 |
0.0465 |
1.2071 |
-0.8863 |
|
-0.0865 |
1.2049 |
-0.8863 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5163 |
2.3719 |
3.2159 |
1.0936 |
1.0925 |
1.0925 |
2.1567 |
2.1567 |
| C2 |
1.5163 |
|
1.4255 |
1.9524 |
2.1597 |
2.1534 |
2.1534 |
1.0996 |
1.0996 |
| O3 |
2.3719 |
1.4255 |
|
0.9682 |
3.3323 |
2.6231 |
2.6231 |
2.0887 |
2.0887 |
| H4 |
3.2159 |
1.9524 |
0.9682 |
| 4.0717 |
3.5102 |
3.5102 |
2.3279 |
2.3279 |
| H5 |
1.0936 |
2.1597 |
3.3323 |
4.0717 |
| 1.7766 |
1.7766 |
2.4941 |
2.4941 |
| H6 |
1.0925 |
2.1534 |
2.6231 |
3.5102 |
1.7766 |
| 1.7711 |
2.5005 |
3.0646 |
| H7 |
1.0925 |
2.1534 |
2.6231 |
3.5102 |
1.7766 |
1.7711 |
| 3.0646 |
2.5005 |
| H8 |
2.1567 |
1.0996 |
2.0887 |
2.3279 |
2.4941 |
2.5005 |
3.0646 |
| 1.7726 |
| H9 |
2.1567 |
1.0996 |
2.0887 |
2.3279 |
2.4941 |
3.0646 |
2.5005 |
1.7726 |
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Maximum atom distance is 4.0717Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.430 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.045 |
|
C1 |
C2 |
H9 |
110.045 |
|
C2 |
C1 |
H5 |
110.641 |
|
C2 |
C1 |
H6 |
110.208 |
|
C2 |
C1 |
H7 |
110.208 |
|
C2 |
O3 |
H4 |
107.777 |
|
O3 |
C2 |
H8 |
110.963 |
|
O3 |
C2 |
H9 |
110.963 |
|
H5 |
C1 |
H6 |
108.712 |
|
H5 |
C1 |
H7 |
108.712 |
|
H6 |
C1 |
H7 |
108.302 |
|
H8 |
C2 |
H9 |
107.412 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.