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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
HSEh1PBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1664 |
-0.4044 |
0.0000 |
|
-1.2060 |
0.2637 |
0.0000 |
| C2 |
0.0000 |
0.5508 |
0.0000 |
|
0.0651 |
-0.5470 |
0.0000 |
| O3 |
-1.1918 |
-0.2146 |
0.0000 |
|
1.1581 |
0.3539 |
0.0000 |
| H4 |
-1.9390 |
0.3847 |
0.0000 |
|
1.9709 |
-0.1528 |
0.0000 |
| H5 |
2.1110 |
0.1422 |
0.0000 |
|
-2.0794 |
-0.3906 |
0.0000 |
| H6 |
1.1352 |
-1.0430 |
0.8838 |
|
-1.2505 |
0.9016 |
0.8838 |
| H7 |
1.1352 |
-1.0430 |
-0.8838 |
|
-1.2505 |
0.9016 |
-0.8838 |
| H8 |
0.0468 |
1.1986 |
0.8852 |
|
0.0951 |
-1.1957 |
0.8852 |
| H9 |
0.0468 |
1.1986 |
-0.8852 |
|
0.0951 |
-1.1957 |
-0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5076 |
2.3658 |
3.2041 |
1.0913 |
1.0908 |
1.0908 |
2.1462 |
2.1462 |
| C2 |
1.5076 |
|
1.4164 |
1.9461 |
2.1501 |
2.1471 |
2.1471 |
1.0979 |
1.0979 |
| O3 |
2.3658 |
1.4164 |
|
0.9579 |
3.3219 |
2.6234 |
2.6234 |
2.0772 |
2.0772 |
| H4 |
3.2041 |
1.9461 |
0.9579 |
| 4.0572 |
3.5029 |
3.5029 |
2.3215 |
2.3215 |
| H5 |
1.0913 |
2.1501 |
3.3219 |
4.0572 |
| 1.7714 |
1.7714 |
2.4820 |
2.4820 |
| H6 |
1.0908 |
2.1471 |
2.6234 |
3.5029 |
1.7714 |
| 1.7676 |
2.4918 |
3.0559 |
| H7 |
1.0908 |
2.1471 |
2.6234 |
3.5029 |
1.7714 |
1.7676 |
| 3.0559 |
2.4918 |
| H8 |
2.1462 |
1.0979 |
2.0772 |
2.3215 |
2.4820 |
2.4918 |
3.0559 |
| 1.7703 |
| H9 |
2.1462 |
1.0979 |
2.0772 |
2.3215 |
2.4820 |
3.0559 |
2.4918 |
1.7703 |
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Maximum atom distance is 4.0572Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.974 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.927 |
|
C1 |
C2 |
H9 |
109.927 |
|
C2 |
C1 |
H5 |
110.632 |
|
C2 |
C1 |
H6 |
110.417 |
|
C2 |
C1 |
H7 |
110.417 |
|
C2 |
O3 |
H4 |
108.561 |
|
O3 |
C2 |
H8 |
110.778 |
|
O3 |
C2 |
H9 |
110.778 |
|
H5 |
C1 |
H6 |
108.538 |
|
H5 |
C1 |
H7 |
108.538 |
|
H6 |
C1 |
H7 |
108.228 |
|
H8 |
C2 |
H9 |
107.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.