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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
B97D3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0321 |
-0.4263 |
0.0000 |
|
-0.4266 |
-0.0274 |
0.0000 |
| C2 |
-0.0321 |
1.5540 |
0.0000 |
|
1.5535 |
-0.0495 |
0.0000 |
| H3 |
1.4562 |
-0.5411 |
0.0000 |
|
-0.5248 |
1.4621 |
0.0000 |
| H4 |
-1.0863 |
1.8531 |
0.0000 |
|
1.8408 |
-1.1069 |
0.0000 |
| H5 |
0.4574 |
1.9291 |
0.9040 |
|
1.9341 |
0.4358 |
0.9040 |
| H6 |
0.4574 |
1.9291 |
-0.9040 |
|
1.9341 |
0.4358 |
-0.9040 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9803 |
1.4927 |
2.5113 |
2.5699 |
2.5699 |
| C2 |
1.9803 |
| 2.5699 |
1.0957 |
1.0943 |
1.0943 |
| H3 |
1.4927 |
2.5699 |
| 3.4923 |
2.8136 |
2.8136 |
| H4 |
2.5113 |
1.0957 |
3.4923 |
| 1.7905 |
1.7905 |
| H5 |
2.5699 |
1.0943 |
2.8136 |
1.7905 |
| 1.8080 |
| H6 |
2.5699 |
1.0943 |
2.8136 |
1.7905 |
1.8080 |
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Maximum atom distance is 3.4923Å
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 |
105.832 |
|
Se1 |
C2 |
H5 |
110.412 |
|
Se1 |
C2 |
H6 |
110.412 |
|
C2 |
Se1 |
H3 |
94.329 |
|
H4 |
C2 |
H5 |
109.439 |
|
H4 |
C2 |
H6 |
109.439 |
|
H5 |
C2 |
H6 |
111.160 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.