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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2217 |
-0.1233 |
0.0000 |
|
-1.2080 |
0.2202 |
0.0000 |
| C2 |
0.0000 |
0.4434 |
0.0000 |
|
-0.0353 |
-0.4420 |
0.0000 |
| O3 |
-1.2049 |
-0.1996 |
0.0000 |
|
1.2169 |
0.1030 |
0.0000 |
| H4 |
1.3580 |
-1.2123 |
0.0000 |
|
-1.2572 |
1.3165 |
0.0000 |
| H5 |
2.1138 |
0.5084 |
0.0000 |
|
-2.1476 |
-0.3385 |
0.0000 |
| H6 |
-0.1396 |
1.5305 |
0.0000 |
|
0.0173 |
-1.5368 |
0.0000 |
| H7 |
-1.0237 |
-1.1503 |
0.0000 |
|
1.1121 |
1.0652 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3468 |
2.4278 |
1.0974 |
1.0931 |
2.1421 |
2.4692 |
| C2 |
1.3468 |
|
1.3657 |
2.1414 |
2.1148 |
1.0961 |
1.8942 |
| O3 |
2.4278 |
1.3657 |
| 2.7557 |
3.3933 |
2.0318 |
0.9679 |
| H4 |
1.0974 |
2.1414 |
2.7557 |
| 1.8793 |
3.1251 |
2.3826 |
| H5 |
1.0931 |
2.1148 |
3.3933 |
1.8793 |
| 2.4744 |
3.5490 |
| H6 |
2.1421 |
1.0961 |
2.0318 |
3.1251 |
2.4744 |
| 2.8229 |
| H7 |
2.4692 |
1.8942 |
0.9679 |
2.3826 |
3.5490 |
2.8229 |
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Maximum atom distance is 3.5490Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
127.030 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.203 |
|
C2 |
C1 |
H4 |
122.020 |
|
C2 |
C1 |
H5 |
119.810 |
|
C2 |
O3 |
H7 |
107.299 |
|
O3 |
C2 |
H6 |
110.767 |
|
H4 |
C1 |
H5 |
118.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.