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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
MP2=FULL/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0312 |
-0.4212 |
0.0000 |
|
-0.4207 |
-0.0374 |
0.0000 |
| C2 |
-0.0312 |
1.5336 |
0.0000 |
|
1.5339 |
-0.0086 |
0.0000 |
| H3 |
1.4177 |
-0.5472 |
0.0000 |
|
-0.5680 |
1.4095 |
0.0000 |
| H4 |
-1.0787 |
1.8350 |
0.0000 |
|
1.8506 |
-1.0516 |
0.0000 |
| H5 |
0.4540 |
1.9159 |
0.8962 |
|
1.9090 |
0.4821 |
0.8962 |
| H6 |
0.4540 |
1.9159 |
-0.8962 |
|
1.9090 |
0.4821 |
-0.8962 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9548 |
1.4544 |
2.4875 |
2.5496 |
2.5496 |
| C2 |
1.9548 |
| 2.5356 |
1.0900 |
1.0884 |
1.0884 |
| H3 |
1.4544 |
2.5356 |
| 3.4506 |
2.7926 |
2.7926 |
| H4 |
2.4875 |
1.0900 |
3.4506 |
| 1.7773 |
1.7773 |
| H5 |
2.5496 |
1.0884 |
2.7926 |
1.7773 |
| 1.7924 |
| H6 |
2.5496 |
1.0884 |
2.7926 |
1.7773 |
1.7924 |
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Maximum atom distance is 3.4506Å
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 |
106.052 |
|
Se1 |
C2 |
H5 |
110.562 |
|
Se1 |
C2 |
H6 |
110.562 |
|
C2 |
Se1 |
H3 |
94.971 |
|
H4 |
C2 |
H5 |
109.344 |
|
H4 |
C2 |
H6 |
109.344 |
|
H5 |
C2 |
H6 |
110.851 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.