|
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
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1666 |
-0.4106 |
0.0000 |
|
1.2051 |
-0.2777 |
0.0000 |
| C2 |
0.0000 |
0.5544 |
0.0000 |
|
-0.0619 |
0.5509 |
0.0000 |
| O3 |
-1.1928 |
-0.2110 |
0.0000 |
|
-1.1617 |
-0.3430 |
0.0000 |
| H4 |
-1.9380 |
0.3885 |
0.0000 |
|
-1.9693 |
0.1695 |
0.0000 |
| H5 |
2.1120 |
0.1324 |
0.0000 |
|
2.0840 |
0.3676 |
0.0000 |
| H6 |
1.1289 |
-1.0469 |
0.8837 |
|
1.2388 |
-0.9142 |
0.8837 |
| H7 |
1.1289 |
-1.0469 |
-0.8837 |
|
1.2388 |
-0.9142 |
-0.8837 |
| H8 |
0.0555 |
1.1994 |
0.8836 |
|
-0.0788 |
1.1981 |
0.8836 |
| H9 |
0.0555 |
1.1994 |
-0.8836 |
|
-0.0788 |
1.1981 |
-0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5140 |
2.3677 |
3.2058 |
1.0903 |
1.0896 |
1.0896 |
2.1465 |
2.1465 |
| C2 |
1.5140 |
|
1.4172 |
1.9451 |
2.1537 |
2.1493 |
2.1493 |
1.0954 |
1.0954 |
| O3 |
2.3677 |
1.4172 |
|
0.9565 |
3.3226 |
2.6210 |
2.6210 |
2.0805 |
2.0805 |
| H4 |
3.2058 |
1.9451 |
0.9565 |
| 4.0581 |
3.4996 |
3.4996 |
2.3265 |
2.3265 |
| H5 |
1.0903 |
2.1537 |
3.3226 |
4.0581 |
| 1.7715 |
1.7715 |
2.4796 |
2.4796 |
| H6 |
1.0896 |
2.1493 |
2.6210 |
3.4996 |
1.7715 |
| 1.7675 |
2.4896 |
3.0531 |
| H7 |
1.0896 |
2.1493 |
2.6210 |
3.4996 |
1.7715 |
1.7675 |
| 3.0531 |
2.4896 |
| H8 |
2.1465 |
1.0954 |
2.0805 |
2.3265 |
2.4796 |
2.4896 |
3.0531 |
| 1.7673 |
| H9 |
2.1465 |
1.0954 |
2.0805 |
2.3265 |
2.4796 |
3.0531 |
2.4896 |
1.7673 |
|
Maximum atom distance is 4.0581Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.712 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.650 |
|
C1 |
C2 |
H9 |
109.650 |
|
C2 |
C1 |
H5 |
110.529 |
|
C2 |
C1 |
H6 |
110.216 |
|
C2 |
C1 |
H7 |
110.216 |
|
C2 |
O3 |
H4 |
108.495 |
|
O3 |
C2 |
H8 |
111.142 |
|
O3 |
C2 |
H9 |
111.142 |
|
H5 |
C1 |
H6 |
108.714 |
|
H5 |
C1 |
H7 |
108.714 |
|
H6 |
C1 |
H7 |
108.398 |
|
H8 |
C2 |
H9 |
107.542 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.