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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 CH2FI (fluoroiodomethane)
1A' CS
1910171554
InChI=1S/CH2FI/c2-1-3/h1H2 INChIKey=XGVXNTVBGYLJIR-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5443 |
-1.5137 |
0.0000 |
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-1.5503 |
0.4291 |
0.0000 |
F2 |
-0.6134 |
-2.3121 |
0.0000 |
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-2.2595 |
-0.7852 |
0.0000 |
I3 |
0.0000 |
0.6272 |
0.0000 |
|
0.6255 |
0.0471 |
0.0000 |
H4 |
1.1274 |
-1.6760 |
0.9040 |
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-1.7559 |
0.9984 |
0.9040 |
H5 |
1.1274 |
-1.6760 |
-0.9040 |
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-1.7559 |
0.9984 |
-0.9040 |
Atom - Atom Distances (Å)
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C1 |
F2 |
I3 |
H4 |
H5 |
C1 |
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1.4063 |
2.2091 |
1.0879 |
1.0879 |
F2 |
1.4063 |
| 3.0026 |
2.0621 |
2.0621 |
I3 |
2.2091 |
3.0026 |
| 2.7190 |
2.7190 |
H4 |
1.0879 |
2.0621 |
2.7190 |
| 1.8081 |
H5 |
1.0879 |
2.0621 |
2.7190 |
1.8081 |
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Maximum atom distance is 3.0026Å
between atoms F2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
I3 |
110.325 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H4 |
110.886 |
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F2 |
C1 |
H5 |
110.886 |
I3 |
C1 |
H4 |
106.059 |
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I3 |
C1 |
H5 |
106.059 |
H4 |
C1 |
H5 |
112.399 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.