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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
TPSSh/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2208 |
-0.1128 |
0.0000 |
|
-1.2100 |
0.1977 |
0.0000 |
C2 |
0.0000 |
0.4384 |
0.0000 |
|
-0.0306 |
-0.4373 |
0.0000 |
O3 |
-1.2004 |
-0.2037 |
0.0000 |
|
1.2117 |
0.1195 |
0.0000 |
H4 |
1.3758 |
-1.1899 |
0.0000 |
|
-1.2895 |
1.2830 |
0.0000 |
H5 |
2.1038 |
0.5157 |
0.0000 |
|
-2.1347 |
-0.3677 |
0.0000 |
H6 |
-0.1571 |
1.5132 |
0.0000 |
|
0.0511 |
-1.5205 |
0.0000 |
H7 |
-1.0445 |
-1.1624 |
0.0000 |
|
1.1231 |
1.0867 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3395 |
2.4229 |
1.0882 |
1.0839 |
2.1313 |
2.4966 |
C2 |
1.3395 |
|
1.3613 |
2.1317 |
2.1052 |
1.0862 |
1.9114 |
O3 |
2.4229 |
1.3613 |
| 2.7585 |
3.3816 |
2.0090 |
0.9713 |
H4 |
1.0882 |
2.1317 |
2.7585 |
| 1.8545 |
3.1075 |
2.4205 |
H5 |
1.0839 |
2.1052 |
3.3816 |
1.8545 |
| 2.4711 |
3.5676 |
H6 |
2.1313 |
1.0862 |
2.0090 |
3.1075 |
2.4711 |
| 2.8189 |
H7 |
2.4966 |
1.9114 |
0.9713 |
2.4205 |
3.5676 |
2.8189 |
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Maximum atom distance is 3.5676Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
127.560 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
122.612 |
|
C2 |
C1 |
H4 |
122.489 |
C2 |
C1 |
H5 |
120.257 |
|
C2 |
O3 |
H7 |
108.907 |
O3 |
C2 |
H6 |
109.828 |
|
H4 |
C1 |
H5 |
117.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.