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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
PBEPBE/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0493 |
0.7241 |
0.0000 |
|
0.7177 |
0.1085 |
0.0000 |
C2 |
0.0493 |
-0.5874 |
0.0000 |
|
-0.5895 |
0.0011 |
0.0000 |
H3 |
-0.6836 |
1.5305 |
0.0000 |
|
1.5813 |
-0.5560 |
0.0000 |
H4 |
-0.8845 |
-1.1756 |
0.0000 |
|
-1.0992 |
-0.9778 |
0.0000 |
H5 |
0.9760 |
-1.1751 |
0.0000 |
|
-1.2511 |
0.8765 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
H5 |
C1 |
|
1.3116 |
1.0897 |
2.1168 |
2.1133 |
C2 |
1.3116 |
| 2.2412 |
1.1036 |
1.0973 |
H3 |
1.0897 |
2.2412 |
| 2.7135 |
3.1741 |
H4 |
2.1168 |
1.1036 |
2.7135 |
| 1.8605 |
H5 |
2.1133 |
1.0973 |
3.1741 |
1.8605 |
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Maximum atom distance is 3.1741Å
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 |
122.202 |
|
C1 |
C2 |
H5 |
122.382 |
C2 |
C1 |
H3 |
137.733 |
|
H4 |
C2 |
H5 |
115.415 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.