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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0313 |
-0.4219 |
0.0000 |
|
-0.4214 |
-0.0375 |
0.0000 |
| C2 |
-0.0313 |
1.5331 |
0.0000 |
|
1.5334 |
-0.0087 |
0.0000 |
| H3 |
1.4271 |
-0.5450 |
0.0000 |
|
-0.5659 |
1.4189 |
0.0000 |
| H4 |
-1.0881 |
1.8397 |
0.0000 |
|
1.8555 |
-1.0609 |
0.0000 |
| H5 |
0.4566 |
1.9255 |
0.9034 |
|
1.9185 |
0.4850 |
0.9034 |
| H6 |
0.4566 |
1.9255 |
-0.9034 |
|
1.9185 |
0.4850 |
-0.9034 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9550 |
1.4636 |
2.4963 |
2.5621 |
2.5621 |
| C2 |
1.9550 |
| 2.5388 |
1.1004 |
1.0992 |
1.0992 |
| H3 |
1.4636 |
2.5388 |
| 3.4660 |
2.8037 |
2.8037 |
| H4 |
2.4963 |
1.1004 |
3.4660 |
| 1.7916 |
1.7916 |
| H5 |
2.5621 |
1.0992 |
2.8037 |
1.7916 |
| 1.8068 |
| H6 |
2.5621 |
1.0992 |
2.8037 |
1.7916 |
1.8068 |
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Maximum atom distance is 3.4660Å
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 |
106.175 |
|
Se1 |
C2 |
H5 |
110.913 |
|
Se1 |
C2 |
H6 |
110.913 |
|
C2 |
Se1 |
H3 |
94.823 |
|
H4 |
C2 |
H5 |
109.080 |
|
H4 |
C2 |
H6 |
109.080 |
|
H5 |
C2 |
H6 |
110.553 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.