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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0315 |
-0.4255 |
0.0000 |
|
-0.4249 |
-0.0379 |
0.0000 |
| C2 |
-0.0315 |
1.5517 |
0.0000 |
|
1.5520 |
-0.0085 |
0.0000 |
| H3 |
1.4343 |
-0.5588 |
0.0000 |
|
-0.5801 |
1.4258 |
0.0000 |
| H4 |
-1.0781 |
1.8491 |
0.0000 |
|
1.8650 |
-1.0505 |
0.0000 |
| H5 |
0.4528 |
1.9322 |
0.8951 |
|
1.9253 |
0.4814 |
0.8951 |
| H6 |
0.4528 |
1.9322 |
-0.8951 |
|
1.9253 |
0.4814 |
-0.8951 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9772 |
1.4718 |
2.5038 |
2.5680 |
2.5680 |
| C2 |
1.9772 |
| 2.5697 |
1.0880 |
1.0865 |
1.0865 |
| H3 |
1.4718 |
2.5697 |
| 3.4800 |
2.8231 |
2.8231 |
| H4 |
2.5038 |
1.0880 |
3.4800 |
| 1.7753 |
1.7753 |
| H5 |
2.5680 |
1.0865 |
2.8231 |
1.7753 |
| 1.7902 |
| H6 |
2.5680 |
1.0865 |
2.8231 |
1.7753 |
1.7902 |
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Maximum atom distance is 3.4800Å
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 |
105.863 |
|
Se1 |
C2 |
H5 |
110.499 |
|
Se1 |
C2 |
H6 |
110.499 |
|
C2 |
Se1 |
H3 |
95.199 |
|
H4 |
C2 |
H5 |
109.453 |
|
H4 |
C2 |
H6 |
109.453 |
|
H5 |
C2 |
H6 |
110.939 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.