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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
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1729 |
-0.4105 |
0.0000 |
|
-1.2132 |
0.2689 |
0.0000 |
| C2 |
0.0000 |
0.5558 |
0.0000 |
|
0.0657 |
-0.5519 |
0.0000 |
| O3 |
-1.1989 |
-0.2149 |
0.0000 |
|
1.1650 |
0.3552 |
0.0000 |
| H4 |
-1.9477 |
0.4002 |
0.0000 |
|
1.9814 |
-0.1669 |
0.0000 |
| H5 |
2.1231 |
0.1351 |
0.0000 |
|
-2.0922 |
-0.3853 |
0.0000 |
| H6 |
1.1382 |
-1.0517 |
0.8869 |
|
-1.2546 |
0.9097 |
0.8869 |
| H7 |
1.1382 |
-1.0517 |
-0.8869 |
|
-1.2546 |
0.9097 |
-0.8869 |
| H8 |
0.0509 |
1.2079 |
0.8876 |
|
0.0924 |
-1.2054 |
0.8876 |
| H9 |
0.0509 |
1.2079 |
-0.8876 |
|
0.0924 |
-1.2054 |
-0.8876 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5197 |
2.3798 |
3.2242 |
1.0957 |
1.0949 |
1.0949 |
2.1601 |
2.1601 |
| C2 |
1.5197 |
|
1.4252 |
1.9539 |
2.1644 |
2.1601 |
2.1601 |
1.1026 |
1.1026 |
| O3 |
2.3798 |
1.4252 |
|
0.9691 |
3.3404 |
2.6360 |
2.6360 |
2.0914 |
2.0914 |
| H4 |
3.2242 |
1.9539 |
0.9691 |
| 4.0795 |
3.5238 |
3.5238 |
2.3312 |
2.3312 |
| H5 |
1.0957 |
2.1644 |
3.3404 |
4.0795 |
| 1.7791 |
1.7791 |
2.4966 |
2.4966 |
| H6 |
1.0949 |
2.1601 |
2.6360 |
3.5238 |
1.7791 |
| 1.7738 |
2.5076 |
3.0719 |
| H7 |
1.0949 |
2.1601 |
2.6360 |
3.5238 |
1.7791 |
1.7738 |
| 3.0719 |
2.5076 |
| H8 |
2.1601 |
1.1026 |
2.0914 |
2.3312 |
2.4966 |
2.5076 |
3.0719 |
| 1.7752 |
| H9 |
2.1601 |
1.1026 |
2.0914 |
2.3312 |
2.4966 |
3.0719 |
2.5076 |
1.7752 |
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Maximum atom distance is 4.0795Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.781 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.905 |
|
C1 |
C2 |
H9 |
109.905 |
|
C2 |
C1 |
H5 |
110.650 |
|
C2 |
C1 |
H6 |
110.356 |
|
C2 |
C1 |
H7 |
110.356 |
|
C2 |
O3 |
H4 |
107.867 |
|
O3 |
C2 |
H8 |
111.016 |
|
O3 |
C2 |
H9 |
111.016 |
|
H5 |
C1 |
H6 |
108.611 |
|
H5 |
C1 |
H7 |
108.611 |
|
H6 |
C1 |
H7 |
108.188 |
|
H8 |
C2 |
H9 |
107.228 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.