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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
M06-2X/daug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4312 |
-0.9090 |
0.0000 |
|
0.0197 |
-0.4308 |
-0.9090 |
H2 |
-1.5213 |
-0.9820 |
0.0000 |
|
0.0695 |
-1.5197 |
-0.9820 |
Br3 |
0.0775 |
0.9598 |
0.0000 |
|
-0.0035 |
0.0774 |
0.9598 |
F4 |
0.0775 |
-1.5087 |
1.0852 |
|
1.0805 |
0.1270 |
-1.5087 |
F5 |
0.0775 |
-1.5087 |
-1.0852 |
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-1.0876 |
0.0279 |
-1.5087 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
F4 |
F5 |
C1 |
|
1.0925 |
1.9368 |
1.3402 |
1.3402 |
H2 |
1.0925 |
| 2.5153 |
2.0028 |
2.0028 |
Br3 |
1.9368 |
2.5153 |
| 2.6966 |
2.6966 |
F4 |
1.3402 |
2.0028 |
2.6966 |
| 2.1704 |
F5 |
1.3402 |
2.0028 |
2.6966 |
2.1704 |
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Maximum atom distance is 2.6966Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
F4 |
109.395 |
|
Br3 |
C1 |
F5 |
109.395 |
F4 |
C1 |
F5 |
108.139 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
109.059 |
|
H2 |
C1 |
F4 |
110.417 |
H2 |
C1 |
F5 |
110.417 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.