|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H3 (vinyl)
2A' CS
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0500 |
0.7160 |
0.0000 |
|
0.7177 |
-0.0065 |
0.0000 |
| C2 |
0.0500 |
-0.5805 |
0.0000 |
|
-0.5747 |
0.0955 |
0.0000 |
| H3 |
-0.6937 |
1.4992 |
0.0000 |
|
1.4400 |
-0.8094 |
0.0000 |
| H4 |
-0.8760 |
-1.1555 |
0.0000 |
|
-1.2208 |
-0.7824 |
0.0000 |
| H5 |
0.9699 |
-1.1569 |
0.0000 |
|
-1.0770 |
1.0578 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2964 |
1.0801 |
2.0880 |
2.0865 |
| C2 |
1.2964 |
| 2.2086 |
1.0900 |
1.0855 |
| H3 |
1.0801 |
2.2086 |
| 2.6609 |
3.1340 |
| H4 |
2.0880 |
1.0900 |
2.6609 |
| 1.8459 |
| H5 |
2.0865 |
1.0855 |
3.1340 |
1.8459 |
|
Maximum atom distance is 3.1340Å
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 |
121.838 |
|
C1 |
C2 |
H5 |
122.071 |
|
C2 |
C1 |
H3 |
136.484 |
|
H4 |
C2 |
H5 |
116.090 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.