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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 HSO3F (Fluorosulfonic acid)
1A C1
1910171554
InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4) INChIKey=UQSQSQZYBQSBJZ-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-1.2232 |
-0.8487 |
0.1502 |
|
-1.3456 |
0.0914 |
0.6482 |
H2 |
-1.9826 |
-0.2463 |
0.1460 |
|
-1.4587 |
-0.7171 |
1.1707 |
S3 |
0.0825 |
0.0148 |
-0.1462 |
|
0.0198 |
-0.0418 |
-0.1621 |
F4 |
0.4008 |
0.4704 |
1.3416 |
|
1.0057 |
0.5091 |
0.9545 |
O5 |
-0.2635 |
1.2101 |
-0.8601 |
|
0.3585 |
-1.4242 |
-0.3413 |
O6 |
1.1185 |
-0.8895 |
-0.5252 |
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-0.0016 |
0.9333 |
-1.2029 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
S3 |
F4 |
O5 |
O6 |
O1 |
|
0.9694 |
1.5933 |
2.4077 |
2.4860 |
2.4376 |
H2 |
0.9694 |
| 2.1020 |
2.7611 |
2.4675 |
3.2375 |
S3 |
1.5933 |
2.1020 |
| 1.5882 |
1.4346 |
1.4264 |
F4 |
2.4077 |
2.7611 |
1.5882 |
| 2.4158 |
2.4185 |
O5 |
2.4860 |
2.4675 |
1.4346 |
2.4158 |
| 2.5358 |
O6 |
2.4376 |
3.2375 |
1.4264 |
2.4185 |
2.5358 |
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Maximum atom distance is 3.2375Å
between atoms H2 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
S3 |
F4 |
98.362 |
|
O1 |
S3 |
O5 |
110.273 |
O1 |
S3 |
O6 |
107.522 |
|
F4 |
S3 |
O5 |
105.993 |
F4 |
S3 |
O6 |
106.572 |
|
O5 |
S3 |
O6 |
124.829 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
O1 |
S3 |
107.723 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.