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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1657 |
-0.4164 |
0.0000 |
|
1.2077 |
-0.2713 |
0.0000 |
| C2 |
0.0000 |
0.5518 |
0.0000 |
|
-0.0672 |
0.5476 |
0.0000 |
| O3 |
-1.1944 |
-0.2051 |
0.0000 |
|
-1.1606 |
-0.3491 |
0.0000 |
| H4 |
-1.9347 |
0.4099 |
0.0000 |
|
-1.9702 |
0.1710 |
0.0000 |
| H5 |
2.1233 |
0.1254 |
0.0000 |
|
2.0922 |
0.3832 |
0.0000 |
| H6 |
1.1270 |
-1.0611 |
0.8908 |
|
1.2479 |
-0.9158 |
0.8908 |
| H7 |
1.1270 |
-1.0611 |
-0.8908 |
|
1.2479 |
-0.9158 |
-0.8908 |
| H8 |
0.0596 |
1.2078 |
0.8914 |
|
-0.0881 |
1.2061 |
0.8914 |
| H9 |
0.0596 |
1.2078 |
-0.8914 |
|
-0.0881 |
1.2061 |
-0.8914 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5153 |
2.3695 |
3.2086 |
1.1003 |
1.1002 |
1.1002 |
2.1578 |
2.1578 |
| C2 |
1.5153 |
|
1.4141 |
1.9399 |
2.1657 |
2.1598 |
2.1598 |
1.1084 |
1.1084 |
| O3 |
2.3695 |
1.4141 |
|
0.9624 |
3.3342 |
2.6296 |
2.6296 |
2.0889 |
2.0889 |
| H4 |
3.2086 |
1.9399 |
0.9624 |
| 4.0679 |
3.5115 |
3.5115 |
2.3256 |
2.3256 |
| H5 |
1.1003 |
2.1657 |
3.3342 |
4.0679 |
| 1.7871 |
1.7871 |
2.4950 |
2.4950 |
| H6 |
1.1002 |
2.1598 |
2.6296 |
3.5115 |
1.7871 |
| 1.7815 |
2.5074 |
3.0762 |
| H7 |
1.1002 |
2.1598 |
2.6296 |
3.5115 |
1.7871 |
1.7815 |
| 3.0762 |
2.5074 |
| H8 |
2.1578 |
1.1084 |
2.0889 |
2.3256 |
2.4950 |
2.5074 |
3.0762 |
| 1.7827 |
| H9 |
2.1578 |
1.1084 |
2.0889 |
2.3256 |
2.4950 |
3.0762 |
2.5074 |
1.7827 |
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Maximum atom distance is 4.0679Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.927 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.686 |
|
C1 |
C2 |
H9 |
109.686 |
|
C2 |
C1 |
H5 |
110.787 |
|
C2 |
C1 |
H6 |
110.322 |
|
C2 |
C1 |
H7 |
110.322 |
|
C2 |
O3 |
H4 |
107.921 |
|
O3 |
C2 |
H8 |
111.236 |
|
O3 |
C2 |
H9 |
111.236 |
|
H5 |
C1 |
H6 |
108.611 |
|
H5 |
C1 |
H7 |
108.611 |
|
H6 |
C1 |
H7 |
108.116 |
|
H8 |
C2 |
H9 |
107.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.