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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 BClF2 (Chlorodifluoroborane)
1A1 C2V
1910171554
InChI=1S/BClF2/c2-1(3)4 INChIKey=ARGRMFKYCQHOAU-UHFFFAOYSA-N
PBEPBE/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-0.4444 |
|
-0.4444 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
0.0000 |
1.3399 |
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1.3399 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.1552 |
-1.1420 |
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-1.1420 |
1.1552 |
0.0000 |
F4 |
0.0000 |
-1.1552 |
-1.1420 |
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-1.1420 |
-1.1552 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
Cl2 |
F3 |
F4 |
B1 |
| 1.7843 |
1.3495 |
1.3495 |
Cl2 |
1.7843 |
| 2.7376 |
2.7376 |
F3 |
1.3495 |
2.7376 |
| 2.3105 |
F4 |
1.3495 |
2.7376 |
2.3105 |
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Maximum atom distance is 2.7376Å
between atoms Cl2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Cl2 |
B1 |
F3 |
121.125 |
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Cl2 |
B1 |
F4 |
121.125 |
F3 |
B1 |
F4 |
117.750 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.