|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CH2OH (Ethanol)
1A' CS
1910171554
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 INChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N
PBEPBEultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1804 |
-0.3992 |
0.0000 |
|
-1.2151 |
0.2760 |
0.0000 |
| C2 |
0.0000 |
0.5581 |
0.0000 |
|
0.0572 |
-0.5552 |
0.0000 |
| O3 |
-1.2046 |
-0.2290 |
0.0000 |
|
1.1747 |
0.3513 |
0.0000 |
| H4 |
-1.9638 |
0.3789 |
0.0000 |
|
1.9923 |
-0.1756 |
0.0000 |
| H5 |
2.1314 |
0.1654 |
0.0000 |
|
-2.1032 |
-0.3830 |
0.0000 |
| H6 |
1.1562 |
-1.0459 |
0.8963 |
|
-1.2573 |
0.9218 |
0.8963 |
| H7 |
1.1562 |
-1.0459 |
-0.8963 |
|
-1.2573 |
0.9218 |
-0.8963 |
| H8 |
0.0372 |
1.2130 |
0.8989 |
|
0.0873 |
-1.2104 |
0.8989 |
| H9 |
0.0372 |
1.2130 |
-0.8989 |
|
0.0873 |
-1.2104 |
-0.8989 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5197 |
2.3910 |
3.2390 |
1.1060 |
1.1056 |
1.1056 |
2.1711 |
2.1711 |
| C2 |
1.5197 |
|
1.4389 |
1.9720 |
2.1673 |
2.1709 |
2.1709 |
1.1127 |
1.1127 |
| O3 |
2.3910 |
1.4389 |
|
0.9726 |
3.3592 |
2.6540 |
2.6540 |
2.1046 |
2.1046 |
| H4 |
3.2390 |
1.9720 |
0.9726 |
| 4.1008 |
3.5451 |
3.5451 |
2.3469 |
2.3469 |
| H5 |
1.1060 |
2.1673 |
3.3592 |
4.1008 |
| 1.7949 |
1.7949 |
2.5082 |
2.5082 |
| H6 |
1.1056 |
2.1709 |
2.6540 |
3.5451 |
1.7949 |
| 1.7927 |
2.5208 |
3.0947 |
| H7 |
1.1056 |
2.1709 |
2.6540 |
3.5451 |
1.7949 |
1.7927 |
| 3.0947 |
2.5208 |
| H8 |
2.1711 |
1.1127 |
2.1046 |
2.3469 |
2.5082 |
2.5208 |
3.0947 |
| 1.7977 |
| H9 |
2.1711 |
1.1127 |
2.1046 |
2.3469 |
2.5082 |
3.0947 |
2.5208 |
1.7977 |
|
Maximum atom distance is 4.1008Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.796 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.164 |
|
C1 |
C2 |
H9 |
110.164 |
|
C2 |
C1 |
H5 |
110.265 |
|
C2 |
C1 |
H6 |
110.578 |
|
C2 |
C1 |
H7 |
110.578 |
|
C2 |
O3 |
H4 |
108.153 |
|
O3 |
C2 |
H8 |
110.483 |
|
O3 |
C2 |
H9 |
110.483 |
|
H5 |
C1 |
H6 |
108.505 |
|
H5 |
C1 |
H7 |
108.505 |
|
H6 |
C1 |
H7 |
108.340 |
|
H8 |
C2 |
H9 |
107.762 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.