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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 |
-0.0317 |
-0.4217 |
0.0000 |
|
-0.4221 |
-0.0271 |
0.0000 |
| C2 |
-0.0317 |
1.5360 |
0.0000 |
|
1.5356 |
-0.0482 |
0.0000 |
| H3 |
1.4382 |
-0.5532 |
0.0000 |
|
-0.5377 |
1.4441 |
0.0000 |
| H4 |
-1.0774 |
1.8395 |
0.0000 |
|
1.8278 |
-1.0972 |
0.0000 |
| H5 |
0.4530 |
1.9185 |
0.8951 |
|
1.9233 |
0.4323 |
0.8951 |
| H6 |
0.4530 |
1.9185 |
-0.8951 |
|
1.9233 |
0.4323 |
-0.8951 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9577 |
1.4757 |
2.4914 |
2.5520 |
2.5520 |
| C2 |
1.9577 |
| 2.5545 |
1.0889 |
1.0874 |
1.0874 |
| H3 |
1.4757 |
2.5545 |
| 3.4718 |
2.8073 |
2.8073 |
| H4 |
2.4914 |
1.0889 |
3.4718 |
| 1.7747 |
1.7747 |
| H5 |
2.5520 |
1.0874 |
2.8073 |
1.7747 |
| 1.7903 |
| H6 |
2.5520 |
1.0874 |
2.8073 |
1.7747 |
1.7903 |
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Maximum atom distance is 3.4718Å
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 |
106.186 |
|
Se1 |
C2 |
H5 |
110.594 |
|
Se1 |
C2 |
H6 |
110.594 |
|
C2 |
Se1 |
H3 |
95.110 |
|
H4 |
C2 |
H5 |
109.268 |
|
H4 |
C2 |
H6 |
109.268 |
|
H5 |
C2 |
H6 |
110.809 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.