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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
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6164 |
-1.4664 |
0.0000 |
|
-1.4311 |
0.6943 |
0.0000 |
| C2 |
-0.5860 |
-2.4136 |
0.0000 |
|
-2.4416 |
-0.4554 |
0.0000 |
| I3 |
0.0000 |
0.6489 |
0.0000 |
|
0.6480 |
-0.0349 |
0.0000 |
| H4 |
1.2262 |
-1.5662 |
0.8844 |
|
-1.4980 |
1.3086 |
0.8844 |
| H5 |
1.2262 |
-1.5662 |
-0.8844 |
|
-1.4980 |
1.3086 |
-0.8844 |
| H6 |
-0.2264 |
-3.4412 |
0.0000 |
|
-3.4483 |
-0.0410 |
0.0000 |
| H7 |
-1.2040 |
-2.2701 |
0.8789 |
|
-2.3315 |
-1.0802 |
0.8789 |
| H8 |
-1.2040 |
-2.2701 |
-0.8789 |
|
-2.3315 |
-1.0802 |
-0.8789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
I3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5307 |
2.2033 |
1.0789 |
1.0789 |
2.1471 |
2.1753 |
2.1753 |
| C2 |
1.5307 |
| 3.1181 |
2.1873 |
2.1873 |
1.0887 |
1.0839 |
1.0839 |
| I3 |
2.2033 |
3.1181 |
| 2.6819 |
2.6819 |
4.0963 |
3.2776 |
3.2776 |
| H4 |
1.0789 |
2.1873 |
2.6819 |
| 1.7688 |
2.5313 |
2.5301 |
3.0839 |
| H5 |
1.0789 |
2.1873 |
2.6819 |
1.7688 |
| 2.5313 |
3.0839 |
2.5301 |
| H6 |
2.1471 |
1.0887 |
4.0963 |
2.5313 |
2.5313 |
| 1.7605 |
1.7605 |
| H7 |
2.1753 |
1.0839 |
3.2776 |
2.5301 |
3.0839 |
1.7605 |
| 1.7577 |
| H8 |
2.1753 |
1.0839 |
3.2776 |
3.0839 |
2.5301 |
1.7605 |
1.7577 |
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Maximum atom distance is 4.0963Å
between atoms I3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
I3 |
111.985 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.939 |
|
C1 |
C2 |
H7 |
111.464 |
|
C1 |
C2 |
H8 |
111.464 |
|
C2 |
C1 |
H4 |
112.753 |
|
C2 |
C1 |
H5 |
112.753 |
|
I3 |
C1 |
H4 |
104.296 |
|
I3 |
C1 |
H5 |
104.296 |
|
H4 |
C1 |
H5 |
110.115 |
|
H6 |
C2 |
H7 |
108.257 |
|
H6 |
C2 |
H8 |
108.257 |
|
H7 |
C2 |
H8 |
108.356 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.