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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
B3LYPultrafine/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4255 |
-0.9269 |
0.0000 |
|
0.0195 |
-0.4251 |
-0.9269 |
H2 |
-1.5107 |
-0.9913 |
0.0000 |
|
0.0694 |
-1.5092 |
-0.9913 |
Br3 |
0.0767 |
0.9736 |
0.0000 |
|
-0.0035 |
0.0766 |
0.9736 |
F4 |
0.0767 |
-1.5291 |
1.0898 |
|
1.0851 |
0.1266 |
-1.5291 |
F5 |
0.0767 |
-1.5291 |
-1.0898 |
|
-1.0922 |
0.0266 |
-1.5291 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
F4 |
F5 |
C1 |
|
1.0871 |
1.9658 |
1.3426 |
1.3426 |
H2 |
1.0871 |
| 2.5260 |
1.9992 |
1.9992 |
Br3 |
1.9658 |
2.5260 |
| 2.7297 |
2.7297 |
F4 |
1.3426 |
1.9992 |
2.7297 |
| 2.1796 |
F5 |
1.3426 |
1.9992 |
2.7297 |
2.1796 |
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Maximum atom distance is 2.7297Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
F4 |
109.761 |
|
Br3 |
C1 |
F5 |
109.761 |
F4 |
C1 |
F5 |
108.530 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
108.196 |
|
H2 |
C1 |
F4 |
110.293 |
H2 |
C1 |
F5 |
110.293 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.