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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
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1687 |
-0.4200 |
0.0000 |
|
-1.2053 |
0.2995 |
0.0000 |
| C2 |
0.0000 |
0.5565 |
0.0000 |
|
0.0564 |
-0.5537 |
0.0000 |
| O3 |
-1.1975 |
-0.2066 |
0.0000 |
|
1.1704 |
0.3268 |
0.0000 |
| H4 |
-1.9317 |
0.4177 |
0.0000 |
|
1.9641 |
-0.2199 |
0.0000 |
| H5 |
2.1312 |
0.1212 |
0.0000 |
|
-2.1080 |
-0.3364 |
0.0000 |
| H6 |
1.1242 |
-1.0654 |
0.8943 |
|
-1.2263 |
0.9461 |
0.8943 |
| H7 |
1.1242 |
-1.0654 |
-0.8943 |
|
-1.2263 |
0.9461 |
-0.8943 |
| H8 |
0.0598 |
1.2127 |
0.8943 |
|
0.0634 |
-1.2126 |
0.8943 |
| H9 |
0.0598 |
1.2127 |
-0.8943 |
|
0.0634 |
-1.2126 |
-0.8943 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5230 |
2.3758 |
3.2116 |
1.1042 |
1.1038 |
1.1038 |
2.1669 |
2.1669 |
| C2 |
1.5230 |
|
1.4199 |
1.9367 |
2.1752 |
2.1666 |
2.1666 |
1.1108 |
1.1108 |
| O3 |
2.3758 |
1.4199 |
|
0.9637 |
3.3448 |
2.6320 |
2.6320 |
2.0964 |
2.0964 |
| H4 |
3.2116 |
1.9367 |
0.9637 |
| 4.0737 |
3.5125 |
3.5125 |
2.3233 |
2.3233 |
| H5 |
1.1042 |
2.1752 |
3.3448 |
4.0737 |
| 1.7950 |
1.7950 |
2.5064 |
2.5064 |
| H6 |
1.1038 |
2.1666 |
2.6320 |
3.5125 |
1.7950 |
| 1.7887 |
2.5145 |
3.0858 |
| H7 |
1.1038 |
2.1666 |
2.6320 |
3.5125 |
1.7950 |
1.7887 |
| 3.0858 |
2.5145 |
| H8 |
2.1669 |
1.1108 |
2.0964 |
2.3233 |
2.5064 |
2.5145 |
3.0858 |
| 1.7886 |
| H9 |
2.1669 |
1.1108 |
2.0964 |
2.3233 |
2.5064 |
3.0858 |
2.5145 |
1.7886 |
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Maximum atom distance is 4.0737Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.612 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.724 |
|
C1 |
C2 |
H9 |
109.724 |
|
C2 |
C1 |
H5 |
110.768 |
|
C2 |
C1 |
H6 |
110.116 |
|
C2 |
C1 |
H7 |
110.116 |
|
C2 |
O3 |
H4 |
107.121 |
|
O3 |
C2 |
H8 |
111.274 |
|
O3 |
C2 |
H9 |
111.274 |
|
H5 |
C1 |
H6 |
108.771 |
|
H5 |
C1 |
H7 |
108.771 |
|
H6 |
C1 |
H7 |
108.240 |
|
H8 |
C2 |
H9 |
107.234 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.