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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 CHBrF2 (Methane, bromodifluoro-)
1A' CS
1910171554
InChI=1S/CHBrF2/c2-1(3)4/h1H INChIKey=GRCDJFHYVYUNHM-UHFFFAOYSA-N
HSEh1PBE/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4324 |
-0.9498 |
0.0000 |
|
0.0197 |
-0.4320 |
-0.9498 |
H2 |
-1.5184 |
-0.9783 |
0.0000 |
|
0.0693 |
-1.5168 |
-0.9783 |
Br3 |
0.0776 |
0.9873 |
0.0000 |
|
-0.0035 |
0.0775 |
0.9873 |
F4 |
0.0776 |
-1.5489 |
1.1141 |
|
1.1094 |
0.1284 |
-1.5489 |
F5 |
0.0776 |
-1.5489 |
-1.1141 |
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-1.1165 |
0.0267 |
-1.5489 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
F4 |
F5 |
C1 |
|
1.0864 |
2.0031 |
1.3639 |
1.3639 |
H2 |
1.0864 |
| 2.5320 |
2.0283 |
2.0283 |
Br3 |
2.0031 |
2.5320 |
| 2.7701 |
2.7701 |
F4 |
1.3639 |
2.0283 |
2.7701 |
| 2.2283 |
F5 |
1.3639 |
2.0283 |
2.7701 |
2.2283 |
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Maximum atom distance is 2.7701Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
F4 |
109.242 |
|
Br3 |
C1 |
F5 |
109.242 |
F4 |
C1 |
F5 |
109.542 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.257 |
|
H2 |
C1 |
F4 |
111.239 |
H2 |
C1 |
F5 |
111.239 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.