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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
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0680 |
0.7531 |
0.0000 |
|
0.7561 |
0.0115 |
0.0000 |
| C2 |
0.0680 |
-0.5677 |
0.0000 |
|
-0.5610 |
0.1103 |
0.0000 |
| H3 |
-0.6726 |
1.5494 |
0.0000 |
|
1.4948 |
-0.7866 |
0.0000 |
| H4 |
-0.8658 |
-1.1451 |
0.0000 |
|
-1.2067 |
-0.7778 |
0.0000 |
| H5 |
0.9942 |
-1.1460 |
0.0000 |
|
-1.0685 |
1.0772 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3208 |
1.0875 |
2.1155 |
2.1130 |
| C2 |
1.3208 |
| 2.2429 |
1.0980 |
1.0920 |
| H3 |
1.0875 |
2.2429 |
| 2.7015 |
3.1692 |
| H4 |
2.1155 |
1.0980 |
2.7015 |
| 1.8601 |
| H5 |
2.1130 |
1.0920 |
3.1692 |
1.8601 |
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Maximum atom distance is 3.1692Å
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 |
121.730 |
|
C1 |
C2 |
H5 |
121.982 |
|
C2 |
C1 |
H3 |
137.075 |
|
H4 |
C2 |
H5 |
116.287 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.