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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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5197 |
-1.4952 |
0.0000 |
|
-1.4514 |
0.6318 |
0.0000 |
| F2 |
-0.5899 |
-2.2726 |
0.0000 |
|
-2.3109 |
-0.4155 |
0.0000 |
| I3 |
0.0000 |
0.6183 |
0.0000 |
|
0.6165 |
-0.0470 |
0.0000 |
| H4 |
1.0955 |
-1.6720 |
0.9058 |
|
-1.5839 |
1.2193 |
0.9058 |
| H5 |
1.0955 |
-1.6720 |
-0.9058 |
|
-1.5839 |
1.2193 |
-0.9058 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
I3 |
H4 |
H5 |
| C1 |
|
1.3548 |
2.1765 |
1.0877 |
1.0877 |
| F2 |
1.3548 |
| 2.9505 |
2.0054 |
2.0054 |
| I3 |
2.1765 |
2.9505 |
| 2.6955 |
2.6955 |
| H4 |
1.0877 |
2.0054 |
2.6955 |
| 1.8116 |
| H5 |
1.0877 |
2.0054 |
2.6955 |
1.8116 |
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Maximum atom distance is 2.9505Å
between atoms F2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
I3 |
111.201 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.894 |
|
F2 |
C1 |
H5 |
109.894 |
|
I3 |
C1 |
H4 |
106.508 |
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I3 |
C1 |
H5 |
106.508 |
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H4 |
C1 |
H5 |
112.759 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.