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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0492 |
0.7232 |
0.0000 |
|
0.7248 |
-0.0101 |
0.0000 |
| C2 |
0.0492 |
-0.5873 |
0.0000 |
|
-0.5813 |
0.0971 |
0.0000 |
| H3 |
-0.6845 |
1.5202 |
0.0000 |
|
1.4591 |
-0.8065 |
0.0000 |
| H4 |
-0.8790 |
-1.1688 |
0.0000 |
|
-1.2368 |
-0.7804 |
0.0000 |
| H5 |
0.9725 |
-1.1671 |
0.0000 |
|
-1.0836 |
1.0647 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3105 |
1.0833 |
2.1075 |
2.1037 |
| C2 |
1.3105 |
| 2.2315 |
1.0954 |
1.0902 |
| H3 |
1.0833 |
2.2315 |
| 2.6960 |
3.1570 |
| H4 |
2.1075 |
1.0954 |
2.6960 |
| 1.8515 |
| H5 |
2.1037 |
1.0902 |
3.1570 |
1.8515 |
|
Maximum atom distance is 3.1570Å
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 |
122.068 |
|
C1 |
C2 |
H5 |
122.129 |
|
C2 |
C1 |
H3 |
137.366 |
|
H4 |
C2 |
H5 |
115.802 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.