|
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 CHSNH2 (thioformamide)
1A' CS
1910171554
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=CYEBJEDOHLIWNP-UHFFFAOYSA-N
PBEPBEultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6419 |
0.0000 |
|
0.4205 |
0.4850 |
0.0000 |
| S2 |
-0.7804 |
-0.8085 |
0.0000 |
|
-1.1193 |
-0.0998 |
0.0000 |
| N3 |
1.3351 |
0.8199 |
0.0000 |
|
1.5459 |
-0.2550 |
0.0000 |
| H4 |
-0.5525 |
1.5919 |
0.0000 |
|
0.6253 |
1.5648 |
0.0000 |
| H5 |
1.9452 |
0.0075 |
0.0000 |
|
1.4747 |
-1.2685 |
0.0000 |
| H6 |
1.7471 |
1.7463 |
0.0000 |
|
2.4640 |
0.1751 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6470 |
1.3469 |
1.0990 |
2.0460 |
2.0669 |
| S2 |
1.6470 |
| 2.6697 |
2.4112 |
2.8451 |
3.5938 |
| N3 |
1.3469 |
2.6697 |
| 2.0394 |
1.0160 |
1.0138 |
| H4 |
1.0990 |
2.4112 |
2.0394 |
| 2.9578 |
2.3048 |
| H5 |
2.0460 |
2.8451 |
1.0160 |
2.9578 |
| 1.7500 |
| H6 |
2.0669 |
3.5938 |
1.0138 |
2.3048 |
1.7500 |
|
Maximum atom distance is 3.5938Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
125.877 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.309 |
|
C1 |
N3 |
H6 |
121.572 |
|
S2 |
C1 |
H4 |
121.539 |
|
H5 |
N3 |
H6 |
119.119 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.