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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 C2H5I (Ethyl iodide)
1A' CS
1910171554
InChI=1S/C2H5I/c1-2-3/h2H2,1H3 INChIKey=HVTICUPFWKNHNG-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6068 |
-1.4480 |
0.0000 |
|
-1.4131 |
0.6842 |
0.0000 |
| C2 |
-0.5789 |
-2.3894 |
0.0000 |
|
-2.4172 |
-0.4488 |
0.0000 |
| I3 |
0.0000 |
0.6424 |
0.0000 |
|
0.6415 |
-0.0348 |
0.0000 |
| H4 |
1.2310 |
-1.5480 |
0.8931 |
|
-1.4792 |
1.3130 |
0.8931 |
| H5 |
1.2310 |
-1.5480 |
-0.8931 |
|
-1.4792 |
1.3130 |
-0.8931 |
| H6 |
-0.2155 |
-3.4301 |
0.0000 |
|
-3.4368 |
-0.0297 |
0.0000 |
| H7 |
-1.2069 |
-2.2490 |
0.8889 |
|
-2.3110 |
-1.0835 |
0.8889 |
| H8 |
-1.2069 |
-2.2490 |
-0.8889 |
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-2.3110 |
-1.0835 |
-0.8889 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
I3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5139 |
2.1767 |
1.0943 |
1.0943 |
2.1459 |
2.1728 |
2.1728 |
| C2 |
1.5139 |
| 3.0866 |
2.1866 |
2.1866 |
1.1024 |
1.0974 |
1.0974 |
| I3 |
2.1767 |
3.0866 |
| 2.6667 |
2.6667 |
4.0782 |
3.2569 |
3.2569 |
| H4 |
1.0943 |
2.1866 |
2.6667 |
| 1.7863 |
2.5363 |
2.5367 |
3.1001 |
| H5 |
1.0943 |
2.1866 |
2.6667 |
1.7863 |
| 2.5363 |
3.1001 |
2.5367 |
| H6 |
2.1459 |
1.1024 |
4.0782 |
2.5363 |
2.5363 |
| 1.7799 |
1.7799 |
| H7 |
2.1728 |
1.0974 |
3.2569 |
2.5367 |
3.1001 |
1.7799 |
| 1.7779 |
| H8 |
2.1728 |
1.0974 |
3.2569 |
3.1001 |
2.5367 |
1.7799 |
1.7779 |
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Maximum atom distance is 4.0782Å
between atoms I3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
I3 |
112.261 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.202 |
|
C1 |
C2 |
H7 |
111.634 |
|
C1 |
C2 |
H8 |
111.634 |
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C2 |
C1 |
H4 |
112.954 |
|
C2 |
C1 |
H5 |
112.954 |
|
I3 |
C1 |
H4 |
104.286 |
|
I3 |
C1 |
H5 |
104.286 |
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H4 |
C1 |
H5 |
109.413 |
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H6 |
C2 |
H7 |
108.021 |
|
H6 |
C2 |
H8 |
108.021 |
|
H7 |
C2 |
H8 |
108.197 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.