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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0315 |
-0.4213 |
0.0000 |
|
-0.4217 |
-0.0267 |
0.0000 |
| C2 |
-0.0315 |
1.5361 |
0.0000 |
|
1.5356 |
-0.0490 |
0.0000 |
| H3 |
1.4318 |
-0.5587 |
0.0000 |
|
-0.5424 |
1.4380 |
0.0000 |
| H4 |
-1.0778 |
1.8343 |
0.0000 |
|
1.8219 |
-1.0986 |
0.0000 |
| H5 |
0.4525 |
1.9166 |
0.8951 |
|
1.9216 |
0.4306 |
0.8951 |
| H6 |
0.4525 |
1.9166 |
-0.8951 |
|
1.9216 |
0.4306 |
-0.8951 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9574 |
1.4697 |
2.4865 |
2.5498 |
2.5498 |
| C2 |
1.9574 |
| 2.5553 |
1.0880 |
1.0864 |
1.0864 |
| H3 |
1.4697 |
2.5553 |
| 3.4676 |
2.8085 |
2.8085 |
| H4 |
2.4865 |
1.0880 |
3.4676 |
| 1.7748 |
1.7748 |
| H5 |
2.5498 |
1.0864 |
2.8085 |
1.7748 |
| 1.7902 |
| H6 |
2.5498 |
1.0864 |
2.8085 |
1.7748 |
1.7902 |
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Maximum atom distance is 3.4676Å
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 |
105.909 |
|
Se1 |
C2 |
H5 |
110.503 |
|
Se1 |
C2 |
H6 |
110.503 |
|
C2 |
Se1 |
H3 |
95.365 |
|
H4 |
C2 |
H5 |
109.417 |
|
H4 |
C2 |
H6 |
109.417 |
|
H5 |
C2 |
H6 |
110.957 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.