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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
HF/CEP-31G
Point group is not available
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
1.1890 |
-0.3976 |
0.0000 |
| C2 |
0.0000 |
0.5664 |
0.0000 |
| O3 |
-1.2037 |
-0.2407 |
0.0000 |
| H4 |
-2.0098 |
0.2743 |
0.0000 |
| H5 |
2.1302 |
0.1550 |
0.0000 |
| H6 |
1.1557 |
-1.0344 |
0.8823 |
| H7 |
1.1557 |
-1.0344 |
-0.8823 |
| H8 |
0.0173 |
1.2041 |
0.8854 |
| H9 |
0.0173 |
1.2041 |
-0.8854 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5307 |
2.3979 |
3.2686 |
1.0914 |
1.0887 |
1.0887 |
2.1730 |
2.1730 |
| C2 |
1.5307 |
|
1.4493 |
2.0310 |
2.1696 |
2.1626 |
2.1626 |
1.0912 |
1.0912 |
| O3 |
2.3979 |
1.4493 |
|
0.9565 |
3.3573 |
2.6411 |
2.6411 |
2.0885 |
2.0885 |
| H4 |
3.2686 |
2.0310 |
0.9565 |
| 4.1418 |
3.5372 |
3.5372 |
2.3995 |
2.3995 |
| H5 |
1.0914 |
2.1696 |
3.3573 |
4.1418 |
| 1.7728 |
1.7728 |
2.5197 |
2.5197 |
| H6 |
1.0887 |
2.1626 |
2.6411 |
3.5372 |
1.7728 |
| 1.7647 |
2.5113 |
3.0711 |
| H7 |
1.0887 |
2.1626 |
2.6411 |
3.5372 |
1.7728 |
1.7647 |
| 3.0711 |
2.5113 |
| H8 |
2.1730 |
1.0912 |
2.0885 |
2.3995 |
2.5197 |
2.5113 |
3.0711 |
| 1.7707 |
| H9 |
2.1730 |
1.0912 |
2.0885 |
2.3995 |
2.5197 |
3.0711 |
2.5113 |
1.7707 |
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Maximum atom distance is 4.1418Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.125 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.837 |
|
C1 |
C2 |
H9 |
110.837 |
|
C2 |
C1 |
H5 |
110.553 |
|
C2 |
C1 |
H6 |
110.158 |
|
C2 |
C1 |
H7 |
110.158 |
|
C2 |
O3 |
H4 |
113.588 |
|
O3 |
C2 |
H8 |
109.790 |
|
O3 |
C2 |
H9 |
109.790 |
|
H5 |
C1 |
H6 |
108.817 |
|
H5 |
C1 |
H7 |
108.817 |
|
H6 |
C1 |
H7 |
108.284 |
|
H8 |
C2 |
H9 |
108.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.