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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
M06-2X/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1699 |
-0.4012 |
0.0000 |
|
1.2062 |
-0.2731 |
0.0000 |
C2 |
0.0000 |
0.5550 |
0.0000 |
|
-0.0597 |
0.5518 |
0.0000 |
O3 |
-1.1905 |
-0.2195 |
0.0000 |
|
-1.1601 |
-0.3462 |
0.0000 |
H4 |
-1.9499 |
0.3662 |
0.0000 |
|
-1.9780 |
0.1545 |
0.0000 |
H5 |
2.1116 |
0.1464 |
0.0000 |
|
2.0836 |
0.3726 |
0.0000 |
H6 |
1.1347 |
-1.0375 |
0.8831 |
|
1.2396 |
-0.9095 |
0.8831 |
H7 |
1.1347 |
-1.0375 |
-0.8831 |
|
1.2396 |
-0.9095 |
-0.8831 |
H8 |
0.0371 |
1.1976 |
0.8850 |
|
-0.0919 |
1.1947 |
0.8850 |
H9 |
0.0371 |
1.1976 |
-0.8850 |
|
-0.0919 |
1.1947 |
-0.8850 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5109 |
2.3674 |
3.2127 |
1.0894 |
1.0890 |
1.0890 |
2.1500 |
2.1500 |
C2 |
1.5109 |
|
1.4203 |
1.9590 |
2.1507 |
2.1455 |
2.1455 |
1.0943 |
1.0943 |
O3 |
2.3674 |
1.4203 |
|
0.9590 |
3.3223 |
2.6183 |
2.6183 |
2.0733 |
2.0733 |
H4 |
3.2127 |
1.9590 |
0.9590 |
| 4.0674 |
3.5021 |
3.5021 |
2.3286 |
2.3286 |
H5 |
1.0894 |
2.1507 |
3.3223 |
4.0674 |
| 1.7708 |
1.7708 |
2.4883 |
2.4883 |
H6 |
1.0890 |
2.1455 |
2.6183 |
3.5021 |
1.7708 |
| 1.7662 |
2.4901 |
3.0540 |
H7 |
1.0890 |
2.1455 |
2.6183 |
3.5021 |
1.7708 |
1.7662 |
| 3.0540 |
2.4901 |
H8 |
2.1500 |
1.0943 |
2.0733 |
2.3286 |
2.4883 |
2.4901 |
3.0540 |
| 1.7699 |
H9 |
2.1500 |
1.0943 |
2.0733 |
2.3286 |
2.4883 |
3.0540 |
2.4901 |
1.7699 |
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Maximum atom distance is 4.0674Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
107.695 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.207 |
|
C1 |
C2 |
H9 |
110.207 |
C2 |
C1 |
H5 |
110.561 |
|
C2 |
C1 |
H6 |
110.167 |
C2 |
C1 |
H7 |
110.167 |
|
C2 |
O3 |
H4 |
109.311 |
O3 |
C2 |
H8 |
110.403 |
|
O3 |
C2 |
H9 |
110.403 |
H5 |
C1 |
H6 |
108.762 |
|
H5 |
C1 |
H7 |
108.762 |
H6 |
C1 |
H7 |
108.371 |
|
H8 |
C2 |
H9 |
107.937 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.