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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 CH2BrI (bromoiodomethane)
1A' CS
1910171554
InChI=1S/CH2BrI/c2-1-3/h1H2 INChIKey=TUDWMIUPYRKEFN-UHFFFAOYSA-N
HF/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1011 |
0.0000 |
|
-0.4334 |
-1.0122 |
0.0000 |
| Br2 |
1.9375 |
0.7053 |
0.0000 |
|
-2.0587 |
0.1143 |
0.0000 |
| I3 |
-1.2714 |
-0.6531 |
0.0000 |
|
1.4258 |
0.0999 |
0.0000 |
| H4 |
-0.2142 |
1.6605 |
0.8885 |
|
-0.4567 |
-1.6107 |
0.8885 |
| H5 |
-0.2142 |
1.6605 |
-0.8885 |
|
-0.4567 |
-1.6107 |
-0.8885 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
I3 |
H4 |
H5 |
| C1 |
| 1.9775 |
2.1665 |
1.0715 |
1.0715 |
| Br2 |
1.9775 |
| 3.4846 |
2.5163 |
2.5163 |
| I3 |
2.1665 |
3.4846 |
| 2.6944 |
2.6944 |
| H4 |
1.0715 |
2.5163 |
2.6944 |
| 1.7769 |
| H5 |
1.0715 |
2.5163 |
2.6944 |
1.7769 |
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Maximum atom distance is 3.4846Å
between atoms Br2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
I3 |
114.390 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.479 |
|
Br2 |
C1 |
H5 |
107.479 |
|
I3 |
C1 |
H4 |
107.780 |
|
I3 |
C1 |
H5 |
107.780 |
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H4 |
C1 |
H5 |
112.026 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.