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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0317 |
-0.4244 |
0.0000 |
|
-0.4239 |
-0.0381 |
0.0000 |
| C2 |
-0.0317 |
1.5469 |
0.0000 |
|
1.5472 |
-0.0086 |
0.0000 |
| H3 |
1.4452 |
-0.5528 |
0.0000 |
|
-0.5743 |
1.4368 |
0.0000 |
| H4 |
-1.0862 |
1.8430 |
0.0000 |
|
1.8590 |
-1.0585 |
0.0000 |
| H5 |
0.4546 |
1.9297 |
0.9018 |
|
1.9227 |
0.4834 |
0.9018 |
| H6 |
0.4546 |
1.9297 |
-0.9018 |
|
1.9227 |
0.4834 |
-0.9018 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9713 |
1.4825 |
2.5006 |
2.5674 |
2.5674 |
| C2 |
1.9713 |
| 2.5670 |
1.0953 |
1.0937 |
1.0937 |
| H3 |
1.4825 |
2.5670 |
| 3.4853 |
2.8209 |
2.8209 |
| H4 |
2.5006 |
1.0953 |
3.4853 |
| 1.7874 |
1.7874 |
| H5 |
2.5674 |
1.0937 |
2.8209 |
1.7874 |
| 1.8035 |
| H6 |
2.5674 |
1.0937 |
2.8209 |
1.7874 |
1.8035 |
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Maximum atom distance is 3.4853Å
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 |
105.686 |
|
Se1 |
C2 |
H5 |
110.491 |
|
Se1 |
C2 |
H6 |
110.491 |
|
C2 |
Se1 |
H3 |
94.967 |
|
H4 |
C2 |
H5 |
109.476 |
|
H4 |
C2 |
H6 |
109.476 |
|
H5 |
C2 |
H6 |
111.072 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.