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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
MP2=FULL/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2184 |
-0.1063 |
0.0000 |
|
-1.2072 |
0.1962 |
0.0000 |
C2 |
0.0000 |
0.4469 |
0.0000 |
|
-0.0331 |
-0.4457 |
0.0000 |
O3 |
-1.1971 |
-0.2176 |
0.0000 |
|
1.2099 |
0.1284 |
0.0000 |
H4 |
1.3667 |
-1.1769 |
0.0000 |
|
-1.2758 |
1.2748 |
0.0000 |
H5 |
2.0883 |
0.5288 |
0.0000 |
|
-2.1217 |
-0.3727 |
0.0000 |
H6 |
-0.1601 |
1.5149 |
0.0000 |
|
0.0475 |
-1.5226 |
0.0000 |
H7 |
-1.0286 |
-1.1701 |
0.0000 |
|
1.1124 |
1.0908 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3381 |
2.4180 |
1.0808 |
1.0770 |
2.1280 |
2.4861 |
C2 |
1.3381 |
|
1.3691 |
2.1224 |
2.0899 |
1.0799 |
1.9164 |
O3 |
2.4180 |
1.3691 |
| 2.7373 |
3.3690 |
2.0191 |
0.9673 |
H4 |
1.0808 |
2.1224 |
2.7373 |
| 1.8520 |
3.0946 |
2.3953 |
H5 |
1.0770 |
2.0899 |
3.3690 |
1.8520 |
| 2.4551 |
3.5498 |
H6 |
2.1280 |
1.0799 |
2.0191 |
3.0946 |
2.4551 |
| 2.8220 |
H7 |
2.4861 |
1.9164 |
0.9673 |
2.3953 |
3.5498 |
2.8220 |
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Maximum atom distance is 3.5498Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
126.547 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.945 |
|
C2 |
C1 |
H4 |
122.306 |
C2 |
C1 |
H5 |
119.452 |
|
C2 |
O3 |
H7 |
109.003 |
O3 |
C2 |
H6 |
110.508 |
|
H4 |
C1 |
H5 |
118.242 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.