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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
BLYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4298 |
-0.9659 |
0.0000 |
|
0.0198 |
-0.4294 |
-0.9659 |
H2 |
-1.5720 |
-0.9970 |
0.0000 |
|
0.0724 |
-1.5703 |
-0.9970 |
Br3 |
0.0783 |
1.0185 |
0.0000 |
|
-0.0036 |
0.0782 |
1.0185 |
F4 |
0.0783 |
-1.6031 |
1.1443 |
|
1.1395 |
0.1309 |
-1.6031 |
F5 |
0.0783 |
-1.6031 |
-1.1443 |
|
-1.1467 |
0.0256 |
-1.6031 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
F4 |
F5 |
C1 |
|
1.1426 |
2.0484 |
1.4048 |
1.4048 |
H2 |
1.1426 |
| 2.6049 |
2.0977 |
2.0977 |
Br3 |
2.0484 |
2.6049 |
| 2.8604 |
2.8604 |
F4 |
1.4048 |
2.0977 |
2.8604 |
| 2.2886 |
F5 |
1.4048 |
2.0977 |
2.8604 |
2.2886 |
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Maximum atom distance is 2.8604Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
F4 |
110.465 |
|
Br3 |
C1 |
F5 |
110.465 |
F4 |
C1 |
F5 |
109.085 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
105.919 |
|
H2 |
C1 |
F4 |
110.441 |
H2 |
C1 |
F5 |
110.441 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.