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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0324 |
-0.4314 |
0.0000 |
|
-0.4317 |
-0.0277 |
0.0000 |
| C2 |
-0.0324 |
1.5710 |
0.0000 |
|
1.5706 |
-0.0492 |
0.0000 |
| H3 |
1.4628 |
-0.5298 |
0.0000 |
|
-0.5140 |
1.4684 |
0.0000 |
| H4 |
-1.0893 |
1.8741 |
0.0000 |
|
1.8623 |
-1.1094 |
0.0000 |
| H5 |
0.4605 |
1.9483 |
0.9054 |
|
1.9531 |
0.4396 |
0.9054 |
| H6 |
0.4605 |
1.9483 |
-0.9054 |
|
1.9531 |
0.4396 |
-0.9054 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 2.0024 |
1.4984 |
2.5362 |
2.5934 |
2.5934 |
| C2 |
2.0024 |
| 2.5785 |
1.0996 |
1.0977 |
1.0977 |
| H3 |
1.4984 |
2.5785 |
| 3.5060 |
2.8222 |
2.8222 |
| H4 |
2.5362 |
1.0996 |
3.5060 |
| 1.7965 |
1.7965 |
| H5 |
2.5934 |
1.0977 |
2.8222 |
1.7965 |
| 1.8108 |
| H6 |
2.5934 |
1.0977 |
2.8222 |
1.7965 |
1.8108 |
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Maximum atom distance is 3.5060Å
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 |
106.000 |
|
Se1 |
C2 |
H5 |
110.100 |
|
Se1 |
C2 |
H6 |
110.100 |
|
C2 |
Se1 |
H3 |
93.764 |
|
H4 |
C2 |
H5 |
109.687 |
|
H4 |
C2 |
H6 |
109.687 |
|
H5 |
C2 |
H6 |
111.136 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.