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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1658 |
-0.4163 |
0.0000 |
|
1.2087 |
-0.2671 |
0.0000 |
| C2 |
0.0000 |
0.5472 |
0.0000 |
|
-0.0685 |
0.5429 |
0.0000 |
| O3 |
-1.1908 |
-0.1957 |
0.0000 |
|
-1.1569 |
-0.3432 |
0.0000 |
| H4 |
-1.9332 |
0.3784 |
0.0000 |
|
-1.9654 |
0.1335 |
0.0000 |
| H5 |
2.1041 |
0.1265 |
0.0000 |
|
2.0718 |
0.3888 |
0.0000 |
| H6 |
1.1337 |
-1.0497 |
0.8777 |
|
1.2562 |
-0.8995 |
0.8777 |
| H7 |
1.1337 |
-1.0497 |
-0.8777 |
|
1.2562 |
-0.8995 |
-0.8777 |
| H8 |
0.0466 |
1.1873 |
0.8773 |
|
-0.1024 |
1.1838 |
0.8773 |
| H9 |
0.0466 |
1.1873 |
-0.8773 |
|
-0.1024 |
1.1838 |
-0.8773 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5124 |
2.3668 |
3.1992 |
1.0840 |
1.0829 |
1.0829 |
2.1433 |
2.1433 |
| C2 |
1.5124 |
|
1.4035 |
1.9405 |
2.1458 |
2.1461 |
2.1461 |
1.0870 |
1.0870 |
| O3 |
2.3668 |
1.4035 |
|
0.9385 |
3.3106 |
2.6273 |
2.6273 |
2.0527 |
2.0527 |
| H4 |
3.1992 |
1.9405 |
0.9385 |
| 4.0452 |
3.4951 |
3.4951 |
2.3116 |
2.3116 |
| H5 |
1.0840 |
2.1458 |
3.3106 |
4.0452 |
| 1.7594 |
1.7594 |
2.4756 |
2.4756 |
| H6 |
1.0829 |
2.1461 |
2.6273 |
3.4951 |
1.7594 |
| 1.7554 |
2.4872 |
3.0440 |
| H7 |
1.0829 |
2.1461 |
2.6273 |
3.4951 |
1.7594 |
1.7554 |
| 3.0440 |
2.4872 |
| H8 |
2.1433 |
1.0870 |
2.0527 |
2.3116 |
2.4756 |
2.4872 |
3.0440 |
| 1.7546 |
| H9 |
2.1433 |
1.0870 |
2.0527 |
2.3116 |
2.4756 |
3.0440 |
2.4872 |
1.7546 |
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Maximum atom distance is 4.0452Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
108.464 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.007 |
|
C1 |
C2 |
H9 |
110.007 |
|
C2 |
C1 |
H5 |
110.380 |
|
C2 |
C1 |
H6 |
110.477 |
|
C2 |
C1 |
H7 |
110.477 |
|
C2 |
O3 |
H4 |
110.321 |
|
O3 |
C2 |
H8 |
110.368 |
|
O3 |
C2 |
H9 |
110.368 |
|
H5 |
C1 |
H6 |
108.571 |
|
H5 |
C1 |
H7 |
108.571 |
|
H6 |
C1 |
H7 |
108.299 |
|
H8 |
C2 |
H9 |
107.626 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.