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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
BLYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1908 |
-0.3948 |
0.0000 |
|
-1.2230 |
0.2794 |
0.0000 |
| C2 |
0.0000 |
0.5638 |
0.0000 |
|
0.0538 |
-0.5612 |
0.0000 |
| O3 |
-1.2125 |
-0.2380 |
0.0000 |
|
1.1843 |
0.3525 |
0.0000 |
| H4 |
-1.9788 |
0.3639 |
0.0000 |
|
2.0045 |
-0.1736 |
0.0000 |
| H5 |
2.1382 |
0.1761 |
0.0000 |
|
-2.1116 |
-0.3792 |
0.0000 |
| H6 |
1.1703 |
-1.0407 |
0.8966 |
|
-1.2642 |
0.9244 |
0.8966 |
| H7 |
1.1703 |
-1.0407 |
-0.8966 |
|
-1.2642 |
0.9244 |
-0.8966 |
| H8 |
0.0275 |
1.2154 |
0.8995 |
|
0.0885 |
-1.2125 |
0.8995 |
| H9 |
0.0275 |
1.2154 |
-0.8995 |
|
0.0885 |
-1.2125 |
-0.8995 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5287 |
2.4084 |
3.2591 |
1.1061 |
1.1052 |
1.1052 |
2.1806 |
2.1806 |
| C2 |
1.5287 |
|
1.4536 |
1.9889 |
2.1730 |
2.1790 |
2.1790 |
1.1110 |
1.1110 |
| O3 |
2.4084 |
1.4536 |
|
0.9745 |
3.3761 |
2.6694 |
2.6694 |
2.1116 |
2.1116 |
| H4 |
3.2591 |
1.9889 |
0.9745 |
| 4.1213 |
3.5628 |
3.5628 |
2.3579 |
2.3579 |
| H5 |
1.1061 |
2.1730 |
3.3761 |
4.1213 |
| 1.7948 |
1.7948 |
2.5187 |
2.5187 |
| H6 |
1.1052 |
2.1790 |
2.6694 |
3.5628 |
1.7948 |
| 1.7932 |
2.5290 |
3.1019 |
| H7 |
1.1052 |
2.1790 |
2.6694 |
3.5628 |
1.7948 |
1.7932 |
| 3.1019 |
2.5290 |
| H8 |
2.1806 |
1.1110 |
2.1116 |
2.3579 |
2.5187 |
2.5290 |
3.1019 |
| 1.7989 |
| H9 |
2.1806 |
1.1110 |
2.1116 |
2.3579 |
2.5187 |
3.1019 |
2.5290 |
1.7989 |
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Maximum atom distance is 4.1213Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.690 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.394 |
|
C1 |
C2 |
H9 |
110.394 |
|
C2 |
C1 |
H5 |
110.092 |
|
C2 |
C1 |
H6 |
110.612 |
|
C2 |
C1 |
H7 |
110.612 |
|
C2 |
O3 |
H4 |
108.377 |
|
O3 |
C2 |
H8 |
110.131 |
|
O3 |
C2 |
H9 |
110.131 |
|
H5 |
C1 |
H6 |
108.512 |
|
H5 |
C1 |
H7 |
108.512 |
|
H6 |
C1 |
H7 |
108.436 |
|
H8 |
C2 |
H9 |
108.109 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.