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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=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2005 |
-0.4316 |
0.0000 |
|
-1.2413 |
0.2944 |
0.0000 |
| C2 |
0.0000 |
0.5647 |
0.0000 |
|
0.0632 |
-0.5611 |
0.0000 |
| O3 |
-1.2357 |
-0.2175 |
0.0000 |
|
1.2035 |
0.3545 |
0.0000 |
| H4 |
-1.9370 |
0.5185 |
0.0000 |
|
1.9829 |
-0.2983 |
0.0000 |
| H5 |
2.1548 |
0.1214 |
0.0000 |
|
-2.1277 |
-0.3620 |
0.0000 |
| H6 |
1.1646 |
-1.0750 |
0.8948 |
|
-1.2777 |
0.9378 |
0.8948 |
| H7 |
1.1646 |
-1.0750 |
-0.8948 |
|
-1.2777 |
0.9378 |
-0.8948 |
| H8 |
0.0676 |
1.2257 |
0.8968 |
|
0.0701 |
-1.2255 |
0.8968 |
| H9 |
0.0676 |
1.2257 |
-0.8968 |
|
0.0701 |
-1.2255 |
-0.8968 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5600 |
2.4456 |
3.2782 |
1.1030 |
1.1027 |
1.1027 |
2.1987 |
2.1987 |
| C2 |
1.5600 |
|
1.4624 |
1.9376 |
2.2000 |
2.2013 |
2.2013 |
1.1161 |
1.1161 |
| O3 |
2.4456 |
1.4624 |
|
1.0167 |
3.4074 |
2.7014 |
2.7014 |
2.1414 |
2.1414 |
| H4 |
3.2782 |
1.9376 |
1.0167 |
| 4.1111 |
3.6000 |
3.6000 |
2.3072 |
2.3072 |
| H5 |
1.1030 |
2.2000 |
3.4074 |
4.1111 |
| 1.7923 |
1.7923 |
2.5259 |
2.5259 |
| H6 |
1.1027 |
2.2013 |
2.7014 |
3.6000 |
1.7923 |
| 1.7895 |
2.5488 |
3.1155 |
| H7 |
1.1027 |
2.2013 |
2.7014 |
3.6000 |
1.7923 |
1.7895 |
| 3.1155 |
2.5488 |
| H8 |
2.1987 |
1.1161 |
2.1414 |
2.3072 |
2.5259 |
2.5488 |
3.1155 |
| 1.7937 |
| H9 |
2.1987 |
1.1161 |
2.1414 |
2.3072 |
2.5259 |
3.1155 |
2.5488 |
1.7937 |
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Maximum atom distance is 4.1111Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.977 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.362 |
|
C1 |
C2 |
H9 |
109.362 |
|
C2 |
C1 |
H5 |
110.224 |
|
C2 |
C1 |
H6 |
110.341 |
|
C2 |
C1 |
H7 |
110.341 |
|
C2 |
O3 |
H4 |
101.283 |
|
O3 |
C2 |
H8 |
111.589 |
|
O3 |
C2 |
H9 |
111.589 |
|
H5 |
C1 |
H6 |
108.705 |
|
H5 |
C1 |
H7 |
108.705 |
|
H6 |
C1 |
H7 |
108.472 |
|
H8 |
C2 |
H9 |
106.936 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.