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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=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1669 |
-0.4007 |
0.0000 |
|
1.2024 |
-0.2763 |
0.0000 |
| C2 |
0.0000 |
0.5580 |
0.0000 |
|
-0.0584 |
0.5549 |
0.0000 |
| O3 |
-1.1899 |
-0.2255 |
0.0000 |
|
-1.1598 |
-0.3489 |
0.0000 |
| H4 |
-1.9389 |
0.3798 |
0.0000 |
|
-1.9680 |
0.1747 |
0.0000 |
| H5 |
2.1097 |
0.1425 |
0.0000 |
|
2.0831 |
0.3627 |
0.0000 |
| H6 |
1.1280 |
-1.0348 |
0.8816 |
|
1.2301 |
-0.9110 |
0.8816 |
| H7 |
1.1280 |
-1.0348 |
-0.8816 |
|
1.2301 |
-0.9110 |
-0.8816 |
| H8 |
0.0458 |
1.2038 |
0.8824 |
|
-0.0806 |
1.2019 |
0.8824 |
| H9 |
0.0458 |
1.2038 |
-0.8824 |
|
-0.0806 |
1.2019 |
-0.8824 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5102 |
2.3633 |
3.2023 |
1.0881 |
1.0867 |
1.0867 |
2.1471 |
2.1471 |
| C2 |
1.5102 |
|
1.4247 |
1.9471 |
2.1502 |
2.1416 |
2.1416 |
1.0944 |
1.0944 |
| O3 |
2.3633 |
1.4247 |
|
0.9630 |
3.3200 |
2.6086 |
2.6086 |
2.0853 |
2.0853 |
| H4 |
3.2023 |
1.9471 |
0.9630 |
| 4.0555 |
3.4906 |
3.4906 |
2.3230 |
2.3230 |
| H5 |
1.0881 |
2.1502 |
3.3200 |
4.0555 |
| 1.7683 |
1.7683 |
2.4829 |
2.4829 |
| H6 |
1.0867 |
2.1416 |
2.6086 |
3.4906 |
1.7683 |
| 1.7633 |
2.4864 |
3.0486 |
| H7 |
1.0867 |
2.1416 |
2.6086 |
3.4906 |
1.7683 |
1.7633 |
| 3.0486 |
2.4864 |
| H8 |
2.1471 |
1.0944 |
2.0853 |
2.3230 |
2.4829 |
2.4864 |
3.0486 |
| 1.7649 |
| H9 |
2.1471 |
1.0944 |
2.0853 |
2.3230 |
2.4829 |
3.0486 |
2.4864 |
1.7649 |
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Maximum atom distance is 4.0555Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.229 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.014 |
|
C1 |
C2 |
H9 |
110.014 |
|
C2 |
C1 |
H5 |
110.645 |
|
C2 |
C1 |
H6 |
110.045 |
|
C2 |
C1 |
H7 |
110.045 |
|
C2 |
O3 |
H4 |
107.689 |
|
O3 |
C2 |
H8 |
111.064 |
|
O3 |
C2 |
H9 |
111.064 |
|
H5 |
C1 |
H6 |
108.803 |
|
H5 |
C1 |
H7 |
108.803 |
|
H6 |
C1 |
H7 |
108.449 |
|
H8 |
C2 |
H9 |
107.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.