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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
LSDA/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0481 |
0.7202 |
0.0000 |
|
0.7217 |
-0.0097 |
0.0000 |
| C2 |
0.0481 |
-0.5865 |
0.0000 |
|
-0.5808 |
0.0948 |
0.0000 |
| H3 |
-0.6624 |
1.5491 |
0.0000 |
|
1.4911 |
-0.7842 |
0.0000 |
| H4 |
-0.8902 |
-1.1735 |
0.0000 |
|
-1.2410 |
-0.7934 |
0.0000 |
| H5 |
0.9758 |
-1.1778 |
0.0000 |
|
-1.0959 |
1.0670 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3067 |
1.0917 |
2.1134 |
2.1126 |
| C2 |
1.3067 |
| 2.2506 |
1.1067 |
1.1002 |
| H3 |
1.0917 |
2.2506 |
| 2.7321 |
3.1812 |
| H4 |
2.1134 |
1.1067 |
2.7321 |
| 1.8660 |
| H5 |
2.1126 |
1.1002 |
3.1812 |
1.8660 |
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Maximum atom distance is 3.1812Å
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 |
122.034 |
|
C1 |
C2 |
H5 |
122.511 |
|
C2 |
C1 |
H3 |
139.402 |
|
H4 |
C2 |
H5 |
115.455 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.