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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
M06-2X/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0496 |
0.7199 |
0.0000 |
|
0.7215 |
-0.0133 |
0.0000 |
| C2 |
0.0496 |
-0.5847 |
0.0000 |
|
-0.5782 |
0.1003 |
0.0000 |
| H3 |
-0.6911 |
1.5056 |
0.0000 |
|
1.4398 |
-0.8195 |
0.0000 |
| H4 |
-0.8774 |
-1.1599 |
0.0000 |
|
-1.2318 |
-0.7731 |
0.0000 |
| H5 |
0.9735 |
-1.1569 |
0.0000 |
|
-1.0678 |
1.0705 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3046 |
1.0798 |
2.0959 |
2.0919 |
| C2 |
1.3046 |
| 2.2177 |
1.0909 |
1.0868 |
| H3 |
1.0798 |
2.2177 |
| 2.6720 |
3.1401 |
| H4 |
2.0959 |
1.0909 |
2.6720 |
| 1.8509 |
| H5 |
2.0919 |
1.0868 |
3.1401 |
1.8509 |
|
Maximum atom distance is 3.1401Å
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 |
121.818 |
|
C1 |
C2 |
H5 |
121.768 |
|
C2 |
C1 |
H3 |
136.691 |
|
H4 |
C2 |
H5 |
116.414 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.