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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 BHF2 (Difluoroborane)
1A1 C2V
1910171554
InChI=1S/BF2H/c2-1-3/h1H INChIKey=LRZMJFRZMNWFKE-UHFFFAOYSA-N
BLYP/aug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.4718 |
|
0.4718 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.0000 |
1.6694 |
|
1.6694 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.1507 |
-0.2238 |
|
-0.2238 |
0.0000 |
1.1507 |
F4 |
0.0000 |
-1.1507 |
-0.2238 |
|
-0.2238 |
0.0000 |
-1.1507 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
F3 |
F4 |
B1 |
|
1.1977 |
1.3446 |
1.3446 |
H2 |
1.1977 |
| 2.2155 |
2.2155 |
F3 |
1.3446 |
2.2155 |
| 2.3014 |
F4 |
1.3446 |
2.2155 |
2.3014 |
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Maximum atom distance is 2.3014Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
B1 |
F4 |
117.694 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
B1 |
F3 |
121.153 |
|
H2 |
B1 |
F4 |
121.153 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.