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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H3 (vinyl)
2A' CS
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0514 |
0.7342 |
0.0000 |
|
0.7359 |
-0.0061 |
0.0000 |
| C2 |
0.0514 |
-0.5961 |
0.0000 |
|
-0.5902 |
0.0979 |
0.0000 |
| H3 |
-0.7155 |
1.4927 |
0.0000 |
|
1.4322 |
-0.8300 |
0.0000 |
| H4 |
-0.8765 |
-1.1602 |
0.0000 |
|
-1.2252 |
-0.7831 |
0.0000 |
| H5 |
0.9746 |
-1.1611 |
0.0000 |
|
-1.0814 |
1.0624 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3302 |
1.0787 |
2.1094 |
2.1081 |
| C2 |
1.3302 |
| 2.2252 |
1.0860 |
1.0824 |
| H3 |
1.0787 |
2.2252 |
| 2.6578 |
3.1463 |
| H4 |
2.1094 |
1.0860 |
2.6578 |
| 1.8511 |
| H5 |
2.1081 |
1.0824 |
3.1463 |
1.8511 |
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Maximum atom distance is 3.1463Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
121.297 |
|
C1 |
C2 |
H5 |
121.468 |
|
C2 |
C1 |
H3 |
134.685 |
|
H4 |
C2 |
H5 |
117.234 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.