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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
HF/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4339 |
-0.9407 |
0.0000 |
|
0.0198 |
-0.4334 |
-0.9407 |
H2 |
-1.4998 |
-0.9918 |
0.0000 |
|
0.0683 |
-1.4983 |
-0.9918 |
Br3 |
0.0774 |
0.9795 |
0.0000 |
|
-0.0035 |
0.0773 |
0.9795 |
F4 |
0.0774 |
-1.5359 |
1.1013 |
|
1.0966 |
0.1275 |
-1.5359 |
F5 |
0.0774 |
-1.5359 |
-1.1013 |
|
-1.1036 |
0.0272 |
-1.5359 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
F4 |
F5 |
C1 |
|
1.0671 |
1.9871 |
1.3522 |
1.3522 |
H2 |
1.0671 |
| 2.5247 |
1.9991 |
1.9991 |
Br3 |
1.9871 |
2.5247 |
| 2.7460 |
2.7460 |
F4 |
1.3522 |
1.9991 |
2.7460 |
| 2.2025 |
F5 |
1.3522 |
1.9991 |
2.7460 |
2.2025 |
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Maximum atom distance is 2.7460Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
F4 |
109.153 |
|
Br3 |
C1 |
F5 |
109.153 |
F4 |
C1 |
F5 |
109.055 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.658 |
|
H2 |
C1 |
F4 |
110.891 |
H2 |
C1 |
F5 |
110.891 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.