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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2FI (fluoroiodomethane)
1A' CS
1910171554
InChI=1S/CH2FI/c2-1-3/h1H2 INChIKey=XGVXNTVBGYLJIR-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5529 |
-1.4971 |
0.0000 |
|
-1.5354 |
0.4351 |
0.0000 |
| F2 |
-0.6163 |
-2.3193 |
0.0000 |
|
-2.2645 |
-0.7944 |
0.0000 |
| I3 |
0.0000 |
0.6270 |
0.0000 |
|
0.6251 |
0.0486 |
0.0000 |
| H4 |
1.1149 |
-1.6882 |
0.9144 |
|
-1.7696 |
0.9806 |
0.9144 |
| H5 |
1.1149 |
-1.6882 |
-0.9144 |
|
-1.7696 |
0.9806 |
-0.9144 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
I3 |
H4 |
H5 |
| C1 |
|
1.4294 |
2.1949 |
1.0902 |
1.0902 |
| F2 |
1.4294 |
| 3.0101 |
2.0570 |
2.0570 |
| I3 |
2.1949 |
3.0101 |
| 2.7275 |
2.7275 |
| H4 |
1.0902 |
2.0570 |
2.7275 |
| 1.8288 |
| H5 |
1.0902 |
2.0570 |
2.7275 |
1.8288 |
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Maximum atom distance is 3.0101Å
between atoms F2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
I3 |
110.526 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
108.713 |
|
F2 |
C1 |
H5 |
108.713 |
|
I3 |
C1 |
H4 |
107.428 |
|
I3 |
C1 |
H5 |
107.428 |
|
H4 |
C1 |
H5 |
114.020 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.