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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
CCSD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0312 |
-0.4201 |
0.0000 |
|
-0.4204 |
-0.0265 |
0.0000 |
| C2 |
-0.0312 |
1.5300 |
0.0000 |
|
1.5296 |
-0.0484 |
0.0000 |
| H3 |
1.4192 |
-0.5474 |
0.0000 |
|
-0.5314 |
1.4253 |
0.0000 |
| H4 |
-1.0757 |
1.8293 |
0.0000 |
|
1.8171 |
-1.0962 |
0.0000 |
| H5 |
0.4525 |
1.9104 |
0.8935 |
|
1.9154 |
0.4310 |
0.8935 |
| H6 |
0.4525 |
1.9104 |
-0.8935 |
|
1.9154 |
0.4310 |
-0.8935 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9501 |
1.4560 |
2.4800 |
2.5423 |
2.5423 |
| C2 |
1.9501 |
| 2.5337 |
1.0865 |
1.0849 |
1.0849 |
| H3 |
1.4560 |
2.5337 |
| 3.4458 |
2.7881 |
2.7881 |
| H4 |
2.4800 |
1.0865 |
3.4458 |
| 1.7721 |
1.7721 |
| H5 |
2.5423 |
1.0849 |
2.7881 |
1.7721 |
| 1.7869 |
| H6 |
2.5423 |
1.0849 |
2.7881 |
1.7721 |
1.7869 |
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Maximum atom distance is 3.4458Å
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 |
105.986 |
|
Se1 |
C2 |
H5 |
110.524 |
|
Se1 |
C2 |
H6 |
110.524 |
|
C2 |
Se1 |
H3 |
95.015 |
|
H4 |
C2 |
H5 |
109.397 |
|
H4 |
C2 |
H6 |
109.397 |
|
H5 |
C2 |
H6 |
110.885 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.