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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 CH3SeH (Methane selenol)
1A' CS
1910171554
InChI=1S/CH4Se/c1-2/h2H,1H3 INChIKey=APKHDKJWSHYLEU-UHFFFAOYSA-N
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0323 |
-0.4274 |
0.0000 |
|
-0.4277 |
-0.0275 |
0.0000 |
| C2 |
-0.0323 |
1.5423 |
0.0000 |
|
1.5418 |
-0.0496 |
0.0000 |
| H3 |
1.4408 |
-0.5047 |
0.0000 |
|
-0.4884 |
1.4464 |
0.0000 |
| H4 |
-1.0837 |
1.8856 |
0.0000 |
|
1.8733 |
-1.1049 |
0.0000 |
| H5 |
0.4677 |
1.9486 |
0.9015 |
|
1.9538 |
0.4457 |
0.9015 |
| H6 |
0.4677 |
1.9486 |
-0.9015 |
|
1.9538 |
0.4457 |
-0.9015 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9697 |
1.4751 |
2.5408 |
2.5900 |
2.5900 |
| C2 |
1.9697 |
| 2.5219 |
1.1061 |
1.1081 |
1.1081 |
| H3 |
1.4751 |
2.5219 |
| 3.4766 |
2.7890 |
2.7890 |
| H4 |
2.5408 |
1.1061 |
3.4766 |
| 1.7954 |
1.7954 |
| H5 |
2.5900 |
1.1081 |
2.7890 |
1.7954 |
| 1.8030 |
| H6 |
2.5900 |
1.1081 |
2.7890 |
1.7954 |
1.8030 |
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Maximum atom distance is 3.4766Å
between atoms H3 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 |
|
Se1 |
C2 |
H4 |
108.083 |
|
Se1 |
C2 |
H5 |
111.513 |
|
Se1 |
C2 |
H6 |
111.513 |
|
C2 |
Se1 |
H3 |
93.002 |
|
H4 |
C2 |
H5 |
108.366 |
|
H4 |
C2 |
H6 |
108.366 |
|
H5 |
C2 |
H6 |
108.897 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.