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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1762 |
-0.4006 |
0.0000 |
|
1.2118 |
-0.2747 |
0.0000 |
| C2 |
0.0000 |
0.5544 |
0.0000 |
|
-0.0583 |
0.5513 |
0.0000 |
| O3 |
-1.2005 |
-0.2218 |
0.0000 |
|
-1.1705 |
-0.3469 |
0.0000 |
| H4 |
-1.9560 |
0.3749 |
0.0000 |
|
-1.9846 |
0.1671 |
0.0000 |
| H5 |
2.1173 |
0.1536 |
0.0000 |
|
2.0894 |
0.3754 |
0.0000 |
| H6 |
1.1511 |
-1.0393 |
0.8846 |
|
1.2540 |
-0.9125 |
0.8846 |
| H7 |
1.1511 |
-1.0393 |
-0.8846 |
|
1.2540 |
-0.9125 |
-0.8846 |
| H8 |
0.0414 |
1.2010 |
0.8863 |
|
-0.0851 |
1.1987 |
0.8863 |
| H9 |
0.0414 |
1.2010 |
-0.8863 |
|
-0.0851 |
1.1987 |
-0.8863 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5151 |
2.3834 |
3.2268 |
1.0921 |
1.0913 |
1.0913 |
2.1537 |
2.1537 |
| C2 |
1.5151 |
|
1.4296 |
1.9642 |
2.1549 |
2.1558 |
2.1558 |
1.0979 |
1.0979 |
| O3 |
2.3834 |
1.4296 |
|
0.9628 |
3.3390 |
2.6421 |
2.6421 |
2.0862 |
2.0862 |
| H4 |
3.2268 |
1.9642 |
0.9628 |
| 4.0793 |
3.5265 |
3.5265 |
2.3362 |
2.3362 |
| H5 |
1.0921 |
2.1549 |
3.3390 |
4.0793 |
| 1.7717 |
1.7717 |
2.4883 |
2.4883 |
| H6 |
1.0913 |
2.1558 |
2.6421 |
3.5265 |
1.7717 |
| 1.7691 |
2.5001 |
3.0637 |
| H7 |
1.0913 |
2.1558 |
2.6421 |
3.5265 |
1.7717 |
1.7691 |
| 3.0637 |
2.5001 |
| H8 |
2.1537 |
1.0979 |
2.0862 |
2.3362 |
2.4883 |
2.5001 |
3.0637 |
| 1.7725 |
| H9 |
2.1537 |
1.0979 |
2.0862 |
2.3362 |
2.4883 |
3.0637 |
2.5001 |
1.7725 |
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Maximum atom distance is 4.0793Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
108.038 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.996 |
|
C1 |
C2 |
H9 |
109.996 |
|
C2 |
C1 |
H5 |
110.430 |
|
C2 |
C1 |
H6 |
110.549 |
|
C2 |
C1 |
H7 |
110.549 |
|
C2 |
O3 |
H4 |
108.811 |
|
O3 |
C2 |
H8 |
110.579 |
|
O3 |
C2 |
H9 |
110.579 |
|
H5 |
C1 |
H6 |
108.472 |
|
H5 |
C1 |
H7 |
108.472 |
|
H6 |
C1 |
H7 |
108.296 |
|
H8 |
C2 |
H9 |
107.658 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.