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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
B2PLYP=FULLultrafine/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5407 |
-1.5118 |
0.0000 |
|
-1.4648 |
0.6575 |
0.0000 |
F2 |
-0.6105 |
-2.3066 |
0.0000 |
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-2.3473 |
-0.4280 |
0.0000 |
I3 |
0.0000 |
0.6259 |
0.0000 |
|
0.6240 |
-0.0490 |
0.0000 |
H4 |
1.1252 |
-1.6725 |
0.9020 |
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-1.5792 |
1.2527 |
0.9020 |
H5 |
1.1252 |
-1.6725 |
-0.9020 |
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-1.5792 |
1.2527 |
-0.9020 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
I3 |
H4 |
H5 |
C1 |
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1.3989 |
2.2051 |
1.0867 |
1.0867 |
F2 |
1.3989 |
| 2.9954 |
2.0563 |
2.0563 |
I3 |
2.2051 |
2.9954 |
| 2.7134 |
2.7134 |
H4 |
1.0867 |
2.0563 |
2.7134 |
| 1.8040 |
H5 |
1.0867 |
2.0563 |
2.7134 |
1.8040 |
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Maximum atom distance is 2.9954Å
between atoms F2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
I3 |
110.423 |
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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 |
111.015 |
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F2 |
C1 |
H5 |
111.015 |
I3 |
C1 |
H4 |
105.974 |
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I3 |
C1 |
H5 |
105.974 |
H4 |
C1 |
H5 |
112.198 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.