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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 C2H3 (vinyl)
2A' CS
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0492 |
0.7271 |
0.0000 |
|
0.7207 |
0.1084 |
0.0000 |
| C2 |
0.0492 |
-0.5899 |
0.0000 |
|
-0.5920 |
0.0009 |
0.0000 |
| H3 |
-0.6854 |
1.5340 |
0.0000 |
|
1.5848 |
-0.5580 |
0.0000 |
| H4 |
-0.8840 |
-1.1809 |
0.0000 |
|
-1.1048 |
-0.9775 |
0.0000 |
| H5 |
0.9785 |
-1.1764 |
0.0000 |
|
-1.2523 |
0.8793 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3170 |
1.0912 |
2.1240 |
2.1183 |
| C2 |
1.3170 |
| 2.2474 |
1.1047 |
1.0989 |
| H3 |
1.0912 |
2.2474 |
| 2.7221 |
3.1804 |
| H4 |
2.1240 |
1.1047 |
2.7221 |
| 1.8626 |
| H5 |
2.1183 |
1.0989 |
3.1804 |
1.8626 |
|
Maximum atom distance is 3.1804Å
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 |
122.343 |
|
C1 |
C2 |
H5 |
122.257 |
|
C2 |
C1 |
H3 |
137.681 |
|
H4 |
C2 |
H5 |
115.400 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.