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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1676 |
-0.4093 |
0.0000 |
|
1.2064 |
-0.2747 |
0.0000 |
| C2 |
0.0000 |
0.5573 |
0.0000 |
|
-0.0630 |
0.5538 |
0.0000 |
| O3 |
-1.1939 |
-0.2169 |
0.0000 |
|
-1.1617 |
-0.3505 |
0.0000 |
| H4 |
-1.9258 |
0.4029 |
0.0000 |
|
-1.9590 |
0.1826 |
0.0000 |
| H5 |
2.1179 |
0.1322 |
0.0000 |
|
2.0893 |
0.3708 |
0.0000 |
| H6 |
1.1253 |
-1.0461 |
0.8867 |
|
1.2364 |
-0.9122 |
0.8867 |
| H7 |
1.1253 |
-1.0461 |
-0.8867 |
|
1.2364 |
-0.9122 |
-0.8867 |
| H8 |
0.0513 |
1.2022 |
0.8884 |
|
-0.0850 |
1.2003 |
0.8884 |
| H9 |
0.0513 |
1.2022 |
-0.8884 |
|
-0.0850 |
1.2003 |
-0.8884 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5159 |
2.3693 |
3.1982 |
1.0937 |
1.0924 |
1.0924 |
2.1523 |
2.1523 |
| C2 |
1.5159 |
|
1.4230 |
1.9319 |
2.1601 |
2.1502 |
2.1502 |
1.0990 |
1.0990 |
| O3 |
2.3693 |
1.4230 |
|
0.9591 |
3.3301 |
2.6177 |
2.6177 |
2.0865 |
2.0865 |
| H4 |
3.1982 |
1.9319 |
0.9591 |
| 4.0527 |
3.4921 |
3.4921 |
2.3101 |
2.3101 |
| H5 |
1.0937 |
2.1601 |
3.3301 |
4.0527 |
| 1.7776 |
1.7776 |
2.4910 |
2.4910 |
| H6 |
1.0924 |
2.1502 |
2.6177 |
3.4921 |
1.7776 |
| 1.7733 |
2.4917 |
3.0593 |
| H7 |
1.0924 |
2.1502 |
2.6177 |
3.4921 |
1.7776 |
1.7733 |
| 3.0593 |
2.4917 |
| H8 |
2.1523 |
1.0990 |
2.0865 |
2.3101 |
2.4910 |
2.4917 |
3.0593 |
| 1.7768 |
| H9 |
2.1523 |
1.0990 |
2.0865 |
2.3101 |
2.4910 |
3.0593 |
2.4917 |
1.7768 |
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Maximum atom distance is 4.0527Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.416 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.771 |
|
C1 |
C2 |
H9 |
109.771 |
|
C2 |
C1 |
H5 |
110.700 |
|
C2 |
C1 |
H6 |
109.992 |
|
C2 |
C1 |
H7 |
109.992 |
|
C2 |
O3 |
H4 |
106.775 |
|
O3 |
C2 |
H8 |
111.003 |
|
O3 |
C2 |
H9 |
111.003 |
|
H5 |
C1 |
H6 |
108.799 |
|
H5 |
C1 |
H7 |
108.799 |
|
H6 |
C1 |
H7 |
108.511 |
|
H8 |
C2 |
H9 |
107.880 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.