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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
PBEPBE/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0322 |
-0.4316 |
0.0000 |
|
-0.4319 |
-0.0278 |
0.0000 |
| C2 |
-0.0322 |
1.5740 |
0.0000 |
|
1.5736 |
-0.0483 |
0.0000 |
| H3 |
1.4576 |
-0.5320 |
0.0000 |
|
-0.5171 |
1.4629 |
0.0000 |
| H4 |
-1.0887 |
1.8746 |
0.0000 |
|
1.8633 |
-1.1079 |
0.0000 |
| H5 |
0.4596 |
1.9436 |
0.9082 |
|
1.9483 |
0.4397 |
0.9082 |
| H6 |
0.4596 |
1.9436 |
-0.9082 |
|
1.9483 |
0.4397 |
-0.9082 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 2.0056 |
1.4932 |
2.5367 |
2.5901 |
2.5901 |
| C2 |
2.0056 |
| 2.5797 |
1.0985 |
1.0970 |
1.0970 |
| H3 |
1.4932 |
2.5797 |
| 3.5036 |
2.8195 |
2.8195 |
| H4 |
2.5367 |
1.0985 |
3.5036 |
| 1.7964 |
1.7964 |
| H5 |
2.5901 |
1.0970 |
2.8195 |
1.7964 |
| 1.8164 |
| H6 |
2.5901 |
1.0970 |
2.8195 |
1.7964 |
1.8164 |
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Maximum atom distance is 3.5036Å
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 |
105.881 |
|
Se1 |
C2 |
H5 |
109.693 |
|
Se1 |
C2 |
H6 |
109.693 |
|
C2 |
Se1 |
H3 |
93.858 |
|
H4 |
C2 |
H5 |
109.817 |
|
H4 |
C2 |
H6 |
109.817 |
|
H5 |
C2 |
H6 |
111.769 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.