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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
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2150 |
-0.1094 |
0.0000 |
|
-1.2052 |
0.1891 |
0.0000 |
| C2 |
0.0000 |
0.4428 |
0.0000 |
|
-0.0292 |
-0.4419 |
0.0000 |
| O3 |
-1.1956 |
-0.2105 |
0.0000 |
|
1.2069 |
0.1313 |
0.0000 |
| H4 |
1.3671 |
-1.1856 |
0.0000 |
|
-1.2861 |
1.2730 |
0.0000 |
| H5 |
2.0980 |
0.5166 |
0.0000 |
|
-2.1275 |
-0.3773 |
0.0000 |
| H6 |
-0.1548 |
1.5178 |
0.0000 |
|
0.0545 |
-1.5247 |
0.0000 |
| H7 |
-1.0354 |
-1.1657 |
0.0000 |
|
1.1099 |
1.0950 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3346 |
2.4128 |
1.0869 |
1.0824 |
2.1270 |
2.4860 |
| C2 |
1.3346 |
|
1.3625 |
2.1262 |
2.0993 |
1.0860 |
1.9130 |
| O3 |
2.4128 |
1.3625 |
| 2.7420 |
3.3729 |
2.0175 |
0.9686 |
| H4 |
1.0869 |
2.1262 |
2.7420 |
| 1.8524 |
3.1023 |
2.4026 |
| H5 |
1.0824 |
2.0993 |
3.3729 |
1.8524 |
| 2.4653 |
3.5565 |
| H6 |
2.1270 |
1.0860 |
2.0175 |
3.1023 |
2.4653 |
| 2.8243 |
| H7 |
2.4860 |
1.9130 |
0.9686 |
2.4026 |
3.5565 |
2.8243 |
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Maximum atom distance is 3.5565Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
126.905 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.637 |
|
C2 |
C1 |
H4 |
122.486 |
|
C2 |
C1 |
H5 |
120.225 |
|
C2 |
O3 |
H7 |
109.131 |
|
O3 |
C2 |
H6 |
110.458 |
|
H4 |
C1 |
H5 |
117.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.