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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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Geometry for C2H3 (vinyl)
2A' CS
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N
CCSD(T)/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0516 |
0.7353 |
0.0000 |
|
0.7370 |
-0.0083 |
0.0000 |
C2 |
0.0516 |
-0.5973 |
0.0000 |
|
-0.5911 |
0.0999 |
0.0000 |
H3 |
-0.7116 |
1.5220 |
0.0000 |
|
1.4592 |
-0.8329 |
0.0000 |
H4 |
-0.8926 |
-1.1714 |
0.0000 |
|
-1.2400 |
-0.7946 |
0.0000 |
H5 |
0.9851 |
-1.1788 |
0.0000 |
|
-1.0949 |
1.0776 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
H5 |
C1 |
|
1.3325 |
1.0961 |
2.1277 |
2.1295 |
C2 |
1.3325 |
| 2.2525 |
1.1051 |
1.0998 |
H3 |
1.0961 |
2.2525 |
| 2.6995 |
3.1895 |
H4 |
2.1277 |
1.1051 |
2.6995 |
| 1.8777 |
H5 |
2.1295 |
1.0998 |
3.1895 |
1.8777 |
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Maximum atom distance is 3.1895Å
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 |
121.303 |
|
C1 |
C2 |
H5 |
121.920 |
C2 |
C1 |
H3 |
135.871 |
|
H4 |
C2 |
H5 |
116.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.