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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 CHBrF2 (Methane, bromodifluoro-)
1A' CS
1910171554
InChI=1S/CHBrF2/c2-1(3)4/h1H INChIKey=GRCDJFHYVYUNHM-UHFFFAOYSA-N
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4253 |
-0.9547 |
0.0000 |
|
0.0196 |
-0.4248 |
-0.9547 |
| H2 |
-1.5651 |
-0.9835 |
0.0000 |
|
0.0720 |
-1.5634 |
-0.9835 |
| Br3 |
0.0777 |
1.0084 |
0.0000 |
|
-0.0036 |
0.0776 |
1.0084 |
| F4 |
0.0777 |
-1.5878 |
1.1375 |
|
1.1327 |
0.1299 |
-1.5878 |
| F5 |
0.0777 |
-1.5878 |
-1.1375 |
|
-1.1399 |
0.0253 |
-1.5878 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
F4 |
F5 |
| C1 |
|
1.1402 |
2.0264 |
1.3956 |
1.3956 |
| H2 |
1.1402 |
| 2.5819 |
2.0875 |
2.0875 |
| Br3 |
2.0264 |
2.5819 |
| 2.8344 |
2.8344 |
| F4 |
1.3956 |
2.0875 |
2.8344 |
| 2.2750 |
| F5 |
1.3956 |
2.0875 |
2.8344 |
2.2750 |
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Maximum atom distance is 2.8344Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
F4 |
110.489 |
|
Br3 |
C1 |
F5 |
110.489 |
|
F4 |
C1 |
F5 |
109.185 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
105.820 |
|
H2 |
C1 |
F4 |
110.413 |
|
H2 |
C1 |
F5 |
110.413 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.