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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
MP2=FULL/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1732 |
-0.3908 |
0.0000 |
|
1.2050 |
-0.2777 |
0.0000 |
C2 |
0.0000 |
0.5598 |
0.0000 |
|
-0.0531 |
0.5573 |
0.0000 |
O3 |
-1.1916 |
-0.2352 |
0.0000 |
|
-1.1640 |
-0.3472 |
0.0000 |
H4 |
-1.9570 |
0.3521 |
0.0000 |
|
-1.9816 |
0.1648 |
0.0000 |
H5 |
2.1105 |
0.1638 |
0.0000 |
|
2.0854 |
0.3633 |
0.0000 |
H6 |
1.1414 |
-1.0244 |
0.8832 |
|
1.2335 |
-0.9115 |
0.8832 |
H7 |
1.1414 |
-1.0244 |
-0.8832 |
|
1.2335 |
-0.9115 |
-0.8832 |
H8 |
0.0288 |
1.2003 |
0.8853 |
|
-0.0852 |
1.1977 |
0.8853 |
H9 |
0.0288 |
1.2003 |
-0.8853 |
|
-0.0852 |
1.1977 |
-0.8853 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5100 |
2.3700 |
3.2172 |
1.0890 |
1.0874 |
1.0874 |
2.1506 |
2.1506 |
C2 |
1.5100 |
|
1.4325 |
1.9680 |
2.1473 |
2.1430 |
2.1430 |
1.0931 |
1.0931 |
O3 |
2.3700 |
1.4325 |
|
0.9647 |
3.3261 |
2.6165 |
2.6165 |
2.0819 |
2.0819 |
H4 |
3.2172 |
1.9680 |
0.9647 |
| 4.0719 |
3.5036 |
3.5036 |
2.3339 |
2.3339 |
H5 |
1.0890 |
2.1473 |
3.3261 |
4.0719 |
| 1.7694 |
1.7694 |
2.4883 |
2.4883 |
H6 |
1.0874 |
2.1430 |
2.6165 |
3.5036 |
1.7694 |
| 1.7664 |
2.4874 |
3.0520 |
H7 |
1.0874 |
2.1430 |
2.6165 |
3.5036 |
1.7694 |
1.7664 |
| 3.0520 |
2.4874 |
H8 |
2.1506 |
1.0931 |
2.0819 |
2.3339 |
2.4883 |
2.4874 |
3.0520 |
| 1.7706 |
H9 |
2.1506 |
1.0931 |
2.0819 |
2.3339 |
2.4883 |
3.0520 |
2.4874 |
1.7706 |
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Maximum atom distance is 4.0719Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
107.275 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.392 |
|
C1 |
C2 |
H9 |
110.392 |
C2 |
C1 |
H5 |
110.371 |
|
C2 |
C1 |
H6 |
110.127 |
C2 |
C1 |
H7 |
110.127 |
|
C2 |
O3 |
H4 |
108.791 |
O3 |
C2 |
H8 |
110.312 |
|
O3 |
C2 |
H9 |
110.312 |
H5 |
C1 |
H6 |
108.775 |
|
H5 |
C1 |
H7 |
108.775 |
H6 |
C1 |
H7 |
108.622 |
|
H8 |
C2 |
H9 |
108.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.