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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1809 |
-0.4132 |
0.0000 |
|
-1.2139 |
0.3030 |
0.0000 |
| C2 |
0.0000 |
0.5605 |
0.0000 |
|
0.0515 |
-0.5581 |
0.0000 |
| O3 |
-1.2084 |
-0.2179 |
0.0000 |
|
1.1833 |
0.3280 |
0.0000 |
| H4 |
-1.9557 |
0.4040 |
0.0000 |
|
1.9845 |
-0.2226 |
0.0000 |
| H5 |
2.1351 |
0.1362 |
0.0000 |
|
-2.1136 |
-0.3318 |
0.0000 |
| H6 |
1.1478 |
-1.0582 |
0.8914 |
|
-1.2402 |
0.9483 |
0.8914 |
| H7 |
1.1478 |
-1.0582 |
-0.8914 |
|
-1.2402 |
0.9483 |
-0.8914 |
| H8 |
0.0531 |
1.2179 |
0.8926 |
|
0.0590 |
-1.2176 |
0.8926 |
| H9 |
0.0531 |
1.2179 |
-0.8926 |
|
0.0590 |
-1.2176 |
-0.8926 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5306 |
2.3973 |
3.2413 |
1.1010 |
1.1008 |
1.1008 |
2.1747 |
2.1747 |
| C2 |
1.5306 |
|
1.4374 |
1.9619 |
2.1769 |
2.1754 |
2.1754 |
1.1099 |
1.1099 |
| O3 |
2.3973 |
1.4374 |
|
0.9722 |
3.3622 |
2.6557 |
2.6557 |
2.1095 |
2.1095 |
| H4 |
3.2413 |
1.9619 |
0.9722 |
| 4.0996 |
3.5446 |
3.5446 |
2.3441 |
2.3441 |
| H5 |
1.1010 |
2.1769 |
3.3622 |
4.0996 |
| 1.7877 |
1.7877 |
2.5103 |
2.5103 |
| H6 |
1.1008 |
2.1754 |
2.6557 |
3.5446 |
1.7877 |
| 1.7827 |
2.5257 |
3.0922 |
| H7 |
1.1008 |
2.1754 |
2.6557 |
3.5446 |
1.7877 |
1.7827 |
| 3.0922 |
2.5257 |
| H8 |
2.1747 |
1.1099 |
2.1095 |
2.3441 |
2.5103 |
2.5257 |
3.0922 |
| 1.7853 |
| H9 |
2.1747 |
1.1099 |
2.1095 |
2.3441 |
2.5103 |
3.0922 |
2.5257 |
1.7853 |
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Maximum atom distance is 4.0996Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.707 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.869 |
|
C1 |
C2 |
H9 |
109.869 |
|
C2 |
C1 |
H5 |
110.563 |
|
C2 |
C1 |
H6 |
110.461 |
|
C2 |
C1 |
H7 |
110.461 |
|
C2 |
O3 |
H4 |
107.447 |
|
O3 |
C2 |
H8 |
111.163 |
|
O3 |
C2 |
H9 |
111.163 |
|
H5 |
C1 |
H6 |
108.569 |
|
H5 |
C1 |
H7 |
108.569 |
|
H6 |
C1 |
H7 |
108.146 |
|
H8 |
C2 |
H9 |
107.079 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.