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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0320 |
-0.4244 |
0.0000 |
|
-0.4247 |
-0.0272 |
0.0000 |
| C2 |
-0.0320 |
1.5472 |
0.0000 |
|
1.5468 |
-0.0493 |
0.0000 |
| H3 |
1.4514 |
-0.5521 |
0.0000 |
|
-0.5358 |
1.4575 |
0.0000 |
| H4 |
-1.0814 |
1.8478 |
0.0000 |
|
1.8356 |
-1.1020 |
0.0000 |
| H5 |
0.4544 |
1.9248 |
0.8995 |
|
1.9297 |
0.4328 |
0.8995 |
| H6 |
0.4544 |
1.9248 |
-0.8995 |
|
1.9297 |
0.4328 |
-0.8995 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9716 |
1.4889 |
2.5029 |
2.5621 |
2.5621 |
| C2 |
1.9716 |
| 2.5706 |
1.0917 |
1.0901 |
1.0901 |
| H3 |
1.4889 |
2.5706 |
| 3.4893 |
2.8175 |
2.8175 |
| H4 |
2.5029 |
1.0917 |
3.4893 |
| 1.7815 |
1.7815 |
| H5 |
2.5621 |
1.0901 |
2.8175 |
1.7815 |
| 1.7991 |
| H6 |
2.5621 |
1.0901 |
2.8175 |
1.7815 |
1.7991 |
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Maximum atom distance is 3.4893Å
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 |
105.947 |
|
Se1 |
C2 |
H5 |
110.789 |
|
Se1 |
C2 |
H6 |
110.789 |
|
C2 |
Se1 |
H3 |
94.960 |
|
H4 |
C2 |
H5 |
109.204 |
|
H4 |
C2 |
H6 |
109.204 |
|
H5 |
C2 |
H6 |
110.771 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.