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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0490 |
0.7271 |
0.0000 |
|
0.7208 |
0.1076 |
0.0000 |
| C2 |
0.0490 |
-0.5912 |
0.0000 |
|
-0.5933 |
0.0010 |
0.0000 |
| H3 |
-0.6797 |
1.5335 |
0.0000 |
|
1.5834 |
-0.5535 |
0.0000 |
| H4 |
-0.8833 |
-1.1754 |
0.0000 |
|
-1.1001 |
-0.9755 |
0.0000 |
| H5 |
0.9755 |
-1.1732 |
0.0000 |
|
-1.2483 |
0.8774 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3183 |
1.0868 |
2.1187 |
2.1142 |
| C2 |
1.3183 |
| 2.2462 |
1.1002 |
1.0941 |
| H3 |
1.0868 |
2.2462 |
| 2.7165 |
3.1727 |
| H4 |
2.1187 |
1.1002 |
2.7165 |
| 1.8588 |
| H5 |
2.1142 |
1.0941 |
3.1727 |
1.8588 |
|
Maximum atom distance is 3.1727Å
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 |
122.072 |
|
C1 |
C2 |
H5 |
122.135 |
|
C2 |
C1 |
H3 |
137.897 |
|
H4 |
C2 |
H5 |
115.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.