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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
wB97X-D/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.2055 |
-0.8601 |
0.2501 |
|
-1.0137 |
0.0498 |
1.1071 |
| H2 |
-1.9832 |
-0.2874 |
0.2055 |
|
-1.3684 |
0.9488 |
1.1336 |
| S3 |
0.0828 |
-0.0004 |
-0.1514 |
|
-0.0345 |
-0.0735 |
-0.1523 |
| F4 |
0.4052 |
0.6192 |
1.2867 |
|
1.2991 |
0.4770 |
0.5365 |
| O5 |
-0.3114 |
1.1131 |
-0.9726 |
|
-0.3905 |
0.9064 |
-1.1436 |
| O6 |
1.1434 |
-0.9128 |
-0.4477 |
|
0.1826 |
-1.4644 |
-0.4040 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
S3 |
F4 |
O5 |
O6 |
| O1 |
|
0.9668 |
1.6001 |
2.4202 |
2.4875 |
2.4509 |
| H2 |
0.9668 |
| 2.1162 |
2.7740 |
2.4787 |
3.2547 |
| S3 |
1.6001 |
2.1162 |
| 1.5987 |
1.4386 |
1.4300 |
| F4 |
2.4202 |
2.7740 |
1.5987 |
| 2.4211 |
2.4290 |
| O5 |
2.4875 |
2.4787 |
1.4386 |
2.4211 |
| 2.5487 |
| O6 |
2.4509 |
3.2547 |
1.4300 |
2.4290 |
2.5487 |
|
Maximum atom distance is 3.2547Å
between atoms H2 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
S3 |
F4 |
98.329 |
|
O1 |
S3 |
O5 |
109.782 |
|
O1 |
S3 |
O6 |
107.837 |
|
F4 |
S3 |
O5 |
105.592 |
|
F4 |
S3 |
O6 |
106.505 |
|
O5 |
S3 |
O6 |
125.367 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
S3 |
108.531 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.