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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4633 |
-1.4744 |
0.0000 |
|
-1.4538 |
0.5243 |
0.0000 |
| C2 |
-0.4458 |
-2.4727 |
0.0000 |
|
-2.4892 |
-0.3424 |
0.0000 |
| I3 |
0.0000 |
0.5888 |
0.0000 |
|
0.5883 |
-0.0245 |
0.0000 |
| H4 |
1.5481 |
-1.6963 |
0.0000 |
|
-1.6303 |
1.6174 |
0.0000 |
| H5 |
-1.5360 |
-2.2972 |
0.0000 |
|
-2.3592 |
-1.4390 |
0.0000 |
| H6 |
-0.1175 |
-3.5289 |
0.0000 |
|
-3.5307 |
0.0296 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
I3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3502 |
2.1146 |
1.1072 |
2.1620 |
2.1350 |
| C2 |
1.3502 |
| 3.0938 |
2.1397 |
1.1043 |
1.1060 |
| I3 |
2.1146 |
3.0938 |
| 2.7601 |
3.2693 |
4.1194 |
| H4 |
1.1072 |
2.1397 |
2.7601 |
| 3.1421 |
2.4764 |
| H5 |
2.1620 |
1.1043 |
3.2693 |
3.1421 |
| 1.8787 |
| H6 |
2.1350 |
1.1060 |
4.1194 |
2.4764 |
1.8787 |
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Maximum atom distance is 4.1194Å
between atoms I3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
I3 |
125.023 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
123.174 |
|
C1 |
C2 |
H6 |
120.413 |
|
C2 |
C1 |
H4 |
120.759 |
|
I3 |
C1 |
H4 |
114.218 |
|
H5 |
C2 |
H6 |
116.413 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.