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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
B3PW91/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4584 |
-1.4579 |
0.0000 |
|
-1.4376 |
0.5186 |
0.0000 |
| C2 |
-0.4408 |
-2.4437 |
0.0000 |
|
-2.4599 |
-0.3388 |
0.0000 |
| I3 |
0.0000 |
0.5821 |
0.0000 |
|
0.5816 |
-0.0242 |
0.0000 |
| H4 |
1.5339 |
-1.6800 |
0.0000 |
|
-1.6148 |
1.6024 |
0.0000 |
| H5 |
-1.5226 |
-2.2692 |
0.0000 |
|
-2.3306 |
-1.4269 |
0.0000 |
| H6 |
-0.1163 |
-3.4918 |
0.0000 |
|
-3.4936 |
0.0290 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
I3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3343 |
2.0909 |
1.0982 |
2.1407 |
2.1135 |
| C2 |
1.3343 |
| 3.0577 |
2.1172 |
1.0958 |
1.0972 |
| I3 |
2.0909 |
3.0577 |
| 2.7331 |
3.2324 |
4.0756 |
| H4 |
1.0982 |
2.1172 |
2.7331 |
| 3.1127 |
2.4507 |
| H5 |
2.1407 |
1.0958 |
3.2324 |
3.1127 |
| 1.8634 |
| H6 |
2.1135 |
1.0972 |
4.0756 |
2.4507 |
1.8634 |
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Maximum atom distance is 4.0756Å
between atoms I3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
I3 |
124.968 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
123.207 |
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C1 |
C2 |
H6 |
120.428 |
|
C2 |
C1 |
H4 |
120.700 |
|
I3 |
C1 |
H4 |
114.332 |
|
H5 |
C2 |
H6 |
116.365 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.