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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
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0487 |
0.7231 |
0.0000 |
|
0.7246 |
-0.0134 |
0.0000 |
| C2 |
0.0487 |
-0.5880 |
0.0000 |
|
-0.5817 |
0.0990 |
0.0000 |
| H3 |
-0.6737 |
1.5372 |
0.0000 |
|
1.4738 |
-0.8029 |
0.0000 |
| H4 |
-0.8865 |
-1.1728 |
0.0000 |
|
-1.2444 |
-0.7827 |
0.0000 |
| H5 |
0.9752 |
-1.1748 |
0.0000 |
|
-1.0869 |
1.0723 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3111 |
1.0885 |
2.1140 |
2.1119 |
| C2 |
1.3111 |
| 2.2447 |
1.1030 |
1.0967 |
| H3 |
1.0885 |
2.2447 |
| 2.7183 |
3.1739 |
| H4 |
2.1140 |
1.1030 |
2.7183 |
| 1.8617 |
| H5 |
2.1119 |
1.0967 |
3.1739 |
1.8617 |
|
Maximum atom distance is 3.1739Å
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 |
122.014 |
|
C1 |
C2 |
H5 |
122.346 |
|
C2 |
C1 |
H3 |
138.415 |
|
H4 |
C2 |
H5 |
115.639 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.