|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SeH (Methane selenol)
1A' CS
1910171554
InChI=1S/CH4Se/c1-2/h2H,1H3 INChIKey=APKHDKJWSHYLEU-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0314 |
-0.4208 |
0.0000 |
|
-0.4203 |
-0.0378 |
0.0000 |
| C2 |
-0.0314 |
1.5334 |
0.0000 |
|
1.5337 |
-0.0081 |
0.0000 |
| H3 |
1.4277 |
-0.5539 |
0.0000 |
|
-0.5755 |
1.4191 |
0.0000 |
| H4 |
-1.0759 |
1.8333 |
0.0000 |
|
1.8494 |
-1.0479 |
0.0000 |
| H5 |
0.4523 |
1.9137 |
0.8937 |
|
1.9066 |
0.4813 |
0.8937 |
| H6 |
0.4523 |
1.9137 |
-0.8937 |
|
1.9066 |
0.4813 |
-0.8937 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9542 |
1.4652 |
2.4843 |
2.5461 |
2.5461 |
| C2 |
1.9542 |
| 2.5467 |
1.0867 |
1.0851 |
1.0851 |
| H3 |
1.4652 |
2.5467 |
| 3.4593 |
2.7999 |
2.7999 |
| H4 |
2.4843 |
1.0867 |
3.4593 |
| 1.7722 |
1.7722 |
| H5 |
2.5461 |
1.0851 |
2.7999 |
1.7722 |
| 1.7874 |
| H6 |
2.5461 |
1.0851 |
2.7999 |
1.7722 |
1.7874 |
|
Maximum atom distance is 3.4593Å
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 |
106.022 |
|
Se1 |
C2 |
H5 |
110.519 |
|
Se1 |
C2 |
H6 |
110.519 |
|
C2 |
Se1 |
H3 |
95.212 |
|
H4 |
C2 |
H5 |
109.376 |
|
H4 |
C2 |
H6 |
109.376 |
|
H5 |
C2 |
H6 |
110.901 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.