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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 CH2CHOH (ethenol)
1A' CS
1910171554
InChI=1S/C2H4O/c1-2-3/h2-3H,1H2 INChIKey=IMROMDMJAWUWLK-UHFFFAOYSA-N
HF/CEP-121G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2086 |
-0.1066 |
0.0000 |
|
-1.1906 |
0.2333 |
0.0000 |
C2 |
0.0000 |
0.4409 |
0.0000 |
|
-0.0465 |
-0.4385 |
0.0000 |
O3 |
-1.1878 |
-0.2138 |
0.0000 |
|
1.2037 |
0.0874 |
0.0000 |
H4 |
1.3609 |
-1.1754 |
0.0000 |
|
-1.2295 |
1.3123 |
0.0000 |
H5 |
2.0797 |
0.5234 |
0.0000 |
|
-2.1233 |
-0.3013 |
0.0000 |
H6 |
-0.1495 |
1.5068 |
0.0000 |
|
-0.0101 |
-1.5141 |
0.0000 |
H7 |
-1.0403 |
-1.1505 |
0.0000 |
|
1.1557 |
1.0345 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3268 |
2.3988 |
1.0797 |
1.0750 |
2.1088 |
2.4794 |
C2 |
1.3268 |
|
1.3563 |
2.1130 |
2.0814 |
1.0763 |
1.9013 |
O3 |
2.3988 |
1.3563 |
| 2.7241 |
3.3497 |
2.0096 |
0.9483 |
H4 |
1.0797 |
2.1130 |
2.7241 |
| 1.8446 |
3.0782 |
2.4014 |
H5 |
1.0750 |
2.0814 |
3.3497 |
1.8446 |
| 2.4365 |
3.5407 |
H6 |
2.1088 |
1.0763 |
2.0096 |
3.0782 |
2.4365 |
| 2.8026 |
H7 |
2.4794 |
1.9013 |
0.9483 |
2.4014 |
3.5407 |
2.8026 |
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Maximum atom distance is 3.5407Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
126.767 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.353 |
|
C2 |
C1 |
H4 |
122.481 |
C2 |
C1 |
H5 |
119.758 |
|
C2 |
O3 |
H7 |
109.915 |
O3 |
C2 |
H6 |
110.880 |
|
H4 |
C1 |
H5 |
117.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.