|
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
B3LYPultrafine/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0480 |
0.7200 |
0.0000 |
|
0.7215 |
-0.0091 |
0.0000 |
| C2 |
0.0480 |
-0.5855 |
0.0000 |
|
-0.5799 |
0.0942 |
0.0000 |
| H3 |
-0.6656 |
1.5311 |
0.0000 |
|
1.4736 |
-0.7847 |
0.0000 |
| H4 |
-0.8779 |
-1.1687 |
0.0000 |
|
-1.2345 |
-0.7827 |
0.0000 |
| H5 |
0.9671 |
-1.1690 |
0.0000 |
|
-1.0888 |
1.0566 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3055 |
1.0804 |
2.1034 |
2.1007 |
| C2 |
1.3055 |
| 2.2337 |
1.0943 |
1.0886 |
| H3 |
1.0804 |
2.2337 |
| 2.7081 |
3.1554 |
| H4 |
2.1034 |
1.0943 |
2.7081 |
| 1.8450 |
| H5 |
2.1007 |
1.0886 |
3.1554 |
1.8450 |
|
Maximum atom distance is 3.1554Å
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 |
122.203 |
|
C1 |
C2 |
H5 |
122.411 |
|
C2 |
C1 |
H3 |
138.657 |
|
H4 |
C2 |
H5 |
115.386 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.