|
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
MP2=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
-0.0309 |
-0.4185 |
0.0000 |
|
-0.4179 |
-0.0373 |
0.0000 |
| C2 |
-0.0309 |
1.5243 |
0.0000 |
|
1.5246 |
-0.0075 |
0.0000 |
| H3 |
1.4096 |
-0.5645 |
0.0000 |
|
-0.5860 |
1.4008 |
0.0000 |
| H4 |
-1.0748 |
1.8240 |
0.0000 |
|
1.8403 |
-1.0467 |
0.0000 |
| H5 |
0.4508 |
1.9111 |
0.8914 |
|
1.9040 |
0.4800 |
0.8914 |
| H6 |
0.4508 |
1.9111 |
-0.8914 |
|
1.9040 |
0.4800 |
-0.8914 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
H3 |
H4 |
H5 |
H6 |
| Se1 |
| 1.9428 |
1.4479 |
2.4736 |
2.5404 |
2.5404 |
| C2 |
1.9428 |
| 2.5373 |
1.0860 |
1.0846 |
1.0846 |
| H3 |
1.4479 |
2.5373 |
| 3.4463 |
2.8004 |
2.8004 |
| H4 |
2.4736 |
1.0860 |
3.4463 |
| 1.7690 |
1.7690 |
| H5 |
2.5404 |
1.0846 |
2.8004 |
1.7690 |
| 1.7829 |
| H6 |
2.5404 |
1.0846 |
2.8004 |
1.7690 |
1.7829 |
|
Maximum atom distance is 3.4463Å
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 |
106.020 |
|
Se1 |
C2 |
H5 |
110.893 |
|
Se1 |
C2 |
H6 |
110.893 |
|
C2 |
Se1 |
H3 |
95.787 |
|
H4 |
C2 |
H5 |
109.176 |
|
H4 |
C2 |
H6 |
109.176 |
|
H5 |
C2 |
H6 |
110.555 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.