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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 H2F2 (Hydrogen fluoride dimer)
1Ag CS
1910171554
InChI=1S/F2H2/c1-3-2/h1H INChIKey=WGRFAFFYKGIUGZ-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3011 |
-0.0930 |
0.0000 |
|
-0.0971 |
0.2999 |
0.0000 |
| F2 |
-1.1989 |
-0.1024 |
0.0000 |
|
-0.0862 |
-1.2002 |
0.0000 |
| H3 |
-1.4226 |
0.8811 |
0.0000 |
|
0.9002 |
-1.4106 |
0.0000 |
| F4 |
1.3235 |
0.0148 |
0.0000 |
|
-0.0030 |
1.3236 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
F2 |
H3 |
F4 |
| H1 |
|
1.5001 |
1.9800 |
1.0280 |
| F2 |
1.5001 |
|
1.0086 |
2.5251 |
| H3 |
1.9800 |
1.0086 |
| 2.8795 |
| F4 |
1.0280 |
2.5251 |
2.8795 |
|
Maximum atom distance is 2.8795Å
between atoms H3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
F2 |
H3 |
102.459 |
|
H1 |
F4 |
H3 |
23.530 |
|
F2 |
H1 |
F4 |
174.336 |
|
F2 |
H3 |
F4 |
59.675 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.