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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=FULL/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5223 |
-1.4817 |
0.0000 |
|
-1.5176 |
0.4066 |
0.0000 |
F2 |
-0.5926 |
-2.2627 |
0.0000 |
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-2.2103 |
-0.7651 |
0.0000 |
I3 |
0.0000 |
0.6148 |
0.0000 |
|
0.6130 |
0.0474 |
0.0000 |
H4 |
1.0997 |
-1.6646 |
0.9033 |
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-1.7443 |
0.9682 |
0.9033 |
H5 |
1.0997 |
-1.6646 |
-0.9033 |
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-1.7443 |
0.9682 |
-0.9033 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
I3 |
H4 |
H5 |
C1 |
|
1.3611 |
2.1606 |
1.0876 |
1.0876 |
F2 |
1.3611 |
| 2.9378 |
2.0093 |
2.0093 |
I3 |
2.1606 |
2.9378 |
| 2.6872 |
2.6872 |
H4 |
1.0876 |
2.0093 |
2.6872 |
| 1.8067 |
H5 |
1.0876 |
2.0093 |
2.6872 |
1.8067 |
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Maximum atom distance is 2.9378Å
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 |
111.023 |
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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 |
109.778 |
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F2 |
C1 |
H5 |
109.778 |
I3 |
C1 |
H4 |
106.946 |
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I3 |
C1 |
H5 |
106.946 |
H4 |
C1 |
H5 |
112.318 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.