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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/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0493 |
0.7290 |
0.0000 |
|
0.7306 |
-0.0096 |
0.0000 |
| C2 |
0.0493 |
-0.5923 |
0.0000 |
|
-0.5864 |
0.0969 |
0.0000 |
| H3 |
-0.6933 |
1.5254 |
0.0000 |
|
1.4646 |
-0.8140 |
0.0000 |
| H4 |
-0.8788 |
-1.1798 |
0.0000 |
|
-1.2468 |
-0.7809 |
0.0000 |
| H5 |
0.9806 |
-1.1658 |
0.0000 |
|
-1.0830 |
1.0713 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3212 |
1.0889 |
2.1225 |
2.1113 |
| C2 |
1.3212 |
| 2.2441 |
1.0984 |
1.0937 |
| H3 |
1.0889 |
2.2441 |
| 2.7116 |
3.1693 |
| H4 |
2.1225 |
1.0984 |
2.7116 |
| 1.8594 |
| H5 |
2.1113 |
1.0937 |
3.1693 |
1.8594 |
|
Maximum atom distance is 3.1693Å
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 |
122.337 |
|
C1 |
C2 |
H5 |
121.627 |
|
C2 |
C1 |
H3 |
137.002 |
|
H4 |
C2 |
H5 |
116.036 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.