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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 SiH2F2 (difluorosilane)
1A1 C2V
1910171554
InChI=1S/F2H2Si/c1-3-2/h3H2 INChIKey=PUUOOWSPWTVMDS-UHFFFAOYSA-N
MP3=FULL/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.4510 |
|
0.4510 |
0.0000 |
0.0000 |
F2 |
0.0000 |
1.2923 |
-0.4903 |
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-0.4903 |
0.0000 |
1.2923 |
F3 |
0.0000 |
-1.2923 |
-0.4903 |
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-0.4903 |
0.0000 |
-1.2923 |
H4 |
1.2363 |
0.0000 |
1.2553 |
|
1.2553 |
1.2363 |
0.0000 |
H5 |
-1.2363 |
0.0000 |
1.2553 |
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1.2553 |
-1.2363 |
0.0000 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
H4 |
H5 |
Si1 |
| 1.5988 |
1.5988 |
1.4748 |
1.4748 |
F2 |
1.5988 |
| 2.5845 |
2.4991 |
2.4991 |
F3 |
1.5988 |
2.5845 |
| 2.4991 |
2.4991 |
H4 |
1.4748 |
2.4991 |
2.4991 |
| 2.4725 |
H5 |
1.4748 |
2.4991 |
2.4991 |
2.4725 |
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Maximum atom distance is 2.5845Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
107.860 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
H4 |
108.727 |
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F2 |
Si1 |
H5 |
108.727 |
F3 |
Si1 |
H4 |
108.727 |
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F3 |
Si1 |
H5 |
108.727 |
H4 |
Si1 |
H5 |
113.909 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.