|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SiH3Br (bromosilane)
1A1 C3V
1910171554
InChI=1S/BrH3Si/c1-2/h2H3 INChIKey=VQPFDLRNOCQMSN-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
-1.4527 |
|
-1.4527 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
0.0000 |
0.7474 |
|
0.7474 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.3987 |
-1.9407 |
|
-1.9407 |
-0.8869 |
1.0815 |
H4 |
1.2113 |
-0.6993 |
-1.9407 |
|
-1.9407 |
1.3801 |
0.2273 |
H5 |
-1.2113 |
-0.6993 |
-1.9407 |
|
-1.9407 |
-0.4932 |
-1.3088 |
Atom - Atom Distances (Å)
|
Si1 |
Br2 |
H3 |
H4 |
H5 |
Si1 |
| 2.2001 |
1.4813 |
1.4813 |
1.4813 |
Br2 |
2.2001 |
| 3.0302 |
3.0302 |
3.0302 |
H3 |
1.4813 |
3.0302 |
| 2.4225 |
2.4225 |
H4 |
1.4813 |
3.0302 |
2.4225 |
| 2.4225 |
H5 |
1.4813 |
3.0302 |
2.4225 |
2.4225 |
|
Maximum atom distance is 3.0302Å
between atoms Br2 and H4.
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 |
Br2 |
Si1 |
H3 |
109.233 |
|
Br2 |
Si1 |
H4 |
109.233 |
Br2 |
Si1 |
H5 |
109.233 |
|
H3 |
Si1 |
H4 |
109.708 |
H3 |
Si1 |
H5 |
109.708 |
|
H4 |
Si1 |
H5 |
109.708 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.