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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
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1680 |
-0.4014 |
0.0000 |
|
1.2037 |
-0.2765 |
0.0000 |
| C2 |
0.0000 |
0.5588 |
0.0000 |
|
-0.0587 |
0.5557 |
0.0000 |
| O3 |
-1.1907 |
-0.2259 |
0.0000 |
|
-1.1604 |
-0.3497 |
0.0000 |
| H4 |
-1.9395 |
0.3810 |
0.0000 |
|
-1.9688 |
0.1752 |
0.0000 |
| H5 |
2.1119 |
0.1421 |
0.0000 |
|
2.0853 |
0.3631 |
0.0000 |
| H6 |
1.1283 |
-1.0360 |
0.8827 |
|
1.2308 |
-0.9118 |
0.8827 |
| H7 |
1.1283 |
-1.0360 |
-0.8827 |
|
1.2308 |
-0.9118 |
-0.8827 |
| H8 |
0.0444 |
1.2056 |
0.8832 |
|
-0.0824 |
1.2036 |
0.8832 |
| H9 |
0.0444 |
1.2056 |
-0.8832 |
|
-0.0824 |
1.2036 |
-0.8832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5121 |
2.3653 |
3.2045 |
1.0892 |
1.0878 |
1.0878 |
2.1506 |
2.1506 |
| C2 |
1.5121 |
|
1.4261 |
1.9476 |
2.1526 |
2.1437 |
2.1437 |
1.0956 |
1.0956 |
| O3 |
2.3653 |
1.4261 |
|
0.9638 |
3.3231 |
2.6102 |
2.6102 |
2.0868 |
2.0868 |
| H4 |
3.2045 |
1.9476 |
0.9638 |
| 4.0584 |
3.4926 |
3.4926 |
2.3229 |
2.3229 |
| H5 |
1.0892 |
2.1526 |
3.3231 |
4.0584 |
| 1.7704 |
1.7704 |
2.4871 |
2.4871 |
| H6 |
1.0878 |
2.1437 |
2.6102 |
3.4926 |
1.7704 |
| 1.7653 |
2.4899 |
3.0525 |
| H7 |
1.0878 |
2.1437 |
2.6102 |
3.4926 |
1.7704 |
1.7653 |
| 3.0525 |
2.4899 |
| H8 |
2.1506 |
1.0956 |
2.0868 |
2.3229 |
2.4871 |
2.4899 |
3.0525 |
| 1.7665 |
| H9 |
2.1506 |
1.0956 |
2.0868 |
2.3229 |
2.4871 |
3.0525 |
2.4899 |
1.7665 |
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Maximum atom distance is 4.0584Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.191 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.093 |
|
C1 |
C2 |
H9 |
110.093 |
|
C2 |
C1 |
H5 |
110.644 |
|
C2 |
C1 |
H6 |
110.015 |
|
C2 |
C1 |
H7 |
110.015 |
|
C2 |
O3 |
H4 |
107.591 |
|
O3 |
C2 |
H8 |
111.020 |
|
O3 |
C2 |
H9 |
111.020 |
|
H5 |
C1 |
H6 |
108.828 |
|
H5 |
C1 |
H7 |
108.828 |
|
H6 |
C1 |
H7 |
108.464 |
|
H8 |
C2 |
H9 |
107.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.