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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
HF/aug-cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1658 |
-0.4161 |
0.0000 |
|
-1.2086 |
0.2679 |
0.0000 |
C2 |
0.0000 |
0.5470 |
0.0000 |
|
0.0680 |
-0.5427 |
0.0000 |
O3 |
-1.1906 |
-0.1955 |
0.0000 |
|
1.1571 |
0.3421 |
0.0000 |
H4 |
-1.9337 |
0.3772 |
0.0000 |
|
1.9656 |
-0.1337 |
0.0000 |
H5 |
2.1033 |
0.1272 |
0.0000 |
|
-2.0712 |
-0.3879 |
0.0000 |
H6 |
1.1344 |
-1.0493 |
0.8774 |
|
-1.2562 |
0.9000 |
0.8774 |
H7 |
1.1344 |
-1.0493 |
-0.8774 |
|
-1.2562 |
0.9000 |
-0.8774 |
H8 |
0.0457 |
1.1867 |
0.8770 |
|
0.1023 |
-1.1831 |
0.8770 |
H9 |
0.0457 |
1.1867 |
-0.8770 |
|
0.1023 |
-1.1831 |
-0.8770 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5122 |
2.3668 |
3.1995 |
1.0836 |
1.0824 |
1.0824 |
2.1430 |
2.1430 |
C2 |
1.5122 |
|
1.4032 |
1.9411 |
2.1448 |
2.1459 |
2.1459 |
1.0865 |
1.0865 |
O3 |
2.3668 |
1.4032 |
|
0.9382 |
3.3097 |
2.6276 |
2.6276 |
2.0514 |
2.0514 |
H4 |
3.1995 |
1.9411 |
0.9382 |
| 4.0448 |
3.4954 |
3.4954 |
2.3114 |
2.3114 |
H5 |
1.0836 |
2.1448 |
3.3097 |
4.0448 |
| 1.7586 |
1.7586 |
2.4749 |
2.4749 |
H6 |
1.0824 |
2.1459 |
2.6276 |
3.4954 |
1.7586 |
| 1.7547 |
2.4869 |
3.0434 |
H7 |
1.0824 |
2.1459 |
2.6276 |
3.4954 |
1.7586 |
1.7547 |
| 3.0434 |
2.4869 |
H8 |
2.1430 |
1.0865 |
2.0514 |
2.3114 |
2.4749 |
2.4869 |
3.0434 |
| 1.7540 |
H9 |
2.1430 |
1.0865 |
2.0514 |
2.3114 |
2.4749 |
3.0434 |
2.4869 |
1.7540 |
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Maximum atom distance is 4.0448Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
108.491 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.031 |
|
C1 |
C2 |
H9 |
110.031 |
C2 |
C1 |
H5 |
110.344 |
|
C2 |
C1 |
H6 |
110.497 |
C2 |
C1 |
H7 |
110.497 |
|
C2 |
O3 |
H4 |
110.426 |
O3 |
C2 |
H8 |
110.320 |
|
O3 |
C2 |
H9 |
110.320 |
H5 |
C1 |
H6 |
108.568 |
|
H5 |
C1 |
H7 |
108.568 |
H6 |
C1 |
H7 |
108.302 |
|
H8 |
C2 |
H9 |
107.646 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.