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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
MP2/aug-cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1682 |
-0.3962 |
0.0000 |
|
1.2024 |
-0.2754 |
0.0000 |
| C2 |
0.0000 |
0.5572 |
0.0000 |
|
-0.0567 |
0.5544 |
0.0000 |
| O3 |
-1.1888 |
-0.2274 |
0.0000 |
|
-1.1595 |
-0.3471 |
0.0000 |
| H4 |
-1.9439 |
0.3646 |
0.0000 |
|
-1.9709 |
0.1650 |
0.0000 |
| H5 |
2.1068 |
0.1533 |
0.0000 |
|
2.0803 |
0.3668 |
0.0000 |
| H6 |
1.1346 |
-1.0306 |
0.8819 |
|
1.2335 |
-0.9098 |
0.8819 |
| H7 |
1.1346 |
-1.0306 |
-0.8819 |
|
1.2335 |
-0.9098 |
-0.8819 |
| H8 |
0.0347 |
1.1981 |
0.8838 |
|
-0.0873 |
1.1954 |
0.8838 |
| H9 |
0.0347 |
1.1981 |
-0.8838 |
|
-0.0873 |
1.1954 |
-0.8838 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5079 |
2.3630 |
3.2038 |
1.0877 |
1.0869 |
1.0869 |
2.1465 |
2.1465 |
| C2 |
1.5079 |
|
1.4244 |
1.9534 |
2.1452 |
2.1416 |
2.1416 |
1.0922 |
1.0922 |
| O3 |
2.3630 |
1.4244 |
|
0.9595 |
3.3176 |
2.6118 |
2.6118 |
2.0760 |
2.0760 |
| H4 |
3.2038 |
1.9534 |
0.9595 |
| 4.0563 |
3.4931 |
3.4931 |
2.3218 |
2.3218 |
| H5 |
1.0877 |
2.1452 |
3.3176 |
4.0563 |
| 1.7677 |
1.7677 |
2.4832 |
2.4832 |
| H6 |
1.0869 |
2.1416 |
2.6118 |
3.4931 |
1.7677 |
| 1.7639 |
2.4853 |
3.0487 |
| H7 |
1.0869 |
2.1416 |
2.6118 |
3.4931 |
1.7677 |
1.7639 |
| 3.0487 |
2.4853 |
| H8 |
2.1465 |
1.0922 |
2.0760 |
2.3218 |
2.4832 |
2.4853 |
3.0487 |
| 1.7675 |
| H9 |
2.1465 |
1.0922 |
2.0760 |
2.3218 |
2.4832 |
3.0487 |
2.4853 |
1.7675 |
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Maximum atom distance is 4.0563Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.354 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.266 |
|
C1 |
C2 |
H9 |
110.266 |
|
C2 |
C1 |
H5 |
110.430 |
|
C2 |
C1 |
H6 |
110.189 |
|
C2 |
C1 |
H7 |
110.189 |
|
C2 |
O3 |
H4 |
108.478 |
|
O3 |
C2 |
H8 |
110.469 |
|
O3 |
C2 |
H9 |
110.469 |
|
H5 |
C1 |
H6 |
108.756 |
|
H5 |
C1 |
H7 |
108.756 |
|
H6 |
C1 |
H7 |
108.471 |
|
H8 |
C2 |
H9 |
108.029 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.