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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
MP2/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0493 |
0.7057 |
0.0000 |
|
0.7074 |
-0.0085 |
0.0000 |
| C2 |
0.0493 |
-0.5751 |
0.0000 |
|
-0.5691 |
0.0961 |
0.0000 |
| H3 |
-0.6736 |
1.5033 |
0.0000 |
|
1.4433 |
-0.7941 |
0.0000 |
| H4 |
-0.8830 |
-1.1348 |
0.0000 |
|
-1.2031 |
-0.7874 |
0.0000 |
| H5 |
0.9647 |
-1.1525 |
0.0000 |
|
-1.0699 |
1.0556 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2808 |
1.0764 |
2.0632 |
2.0715 |
| C2 |
1.2808 |
| 2.2005 |
1.0874 |
1.0823 |
| H3 |
1.0764 |
2.2005 |
| 2.6464 |
3.1205 |
| H4 |
2.0632 |
1.0874 |
2.6464 |
| 1.8478 |
| H5 |
2.0715 |
1.0823 |
3.1205 |
1.8478 |
|
Maximum atom distance is 3.1205Å
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 |
120.977 |
|
C1 |
C2 |
H5 |
122.242 |
|
C2 |
C1 |
H3 |
137.811 |
|
H4 |
C2 |
H5 |
116.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.