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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 C2H3I (Vinyl iodide)
1A' CS
1910171554
InChI=1S/C2H3I/c1-2-3/h2H,1H2 INChIKey=GHXZPUGJZVBLGC-UHFFFAOYSA-N
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4703 |
-1.5076 |
0.0000 |
|
-1.5255 |
0.4086 |
0.0000 |
| C2 |
-0.4509 |
-2.4720 |
0.0000 |
|
-2.4516 |
-0.5511 |
0.0000 |
| I3 |
0.0000 |
0.5917 |
0.0000 |
|
0.5912 |
0.0241 |
0.0000 |
| H4 |
1.5460 |
-1.6928 |
0.0000 |
|
-1.7543 |
1.4758 |
0.0000 |
| H5 |
-1.5242 |
-2.2682 |
0.0000 |
|
-2.2043 |
-1.6153 |
0.0000 |
| H6 |
-0.1382 |
-3.5224 |
0.0000 |
|
-3.5139 |
-0.2814 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
I3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3337 |
2.1514 |
1.0914 |
2.1347 |
2.1047 |
| C2 |
1.3337 |
| 3.0967 |
2.1435 |
1.0925 |
1.0960 |
| I3 |
2.1514 |
3.0967 |
| 2.7584 |
3.2408 |
4.1165 |
| H4 |
1.0914 |
2.1435 |
2.7584 |
| 3.1236 |
2.4867 |
| H5 |
2.1347 |
1.0925 |
3.2408 |
3.1236 |
| 1.8693 |
| H6 |
2.1047 |
1.0960 |
4.1165 |
2.4867 |
1.8693 |
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Maximum atom distance is 4.1165Å
between atoms I3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
I3 |
123.680 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.943 |
|
C1 |
C2 |
H6 |
119.728 |
|
C2 |
C1 |
H4 |
123.925 |
|
I3 |
C1 |
H4 |
112.395 |
|
H5 |
C2 |
H6 |
117.329 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.