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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 CHSNH2 (thioformamide)
1A' CS
1910171554
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=CYEBJEDOHLIWNP-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6443 |
0.0000 |
|
0.4221 |
0.4868 |
0.0000 |
| S2 |
-0.7846 |
-0.8127 |
0.0000 |
|
-1.1252 |
-0.1000 |
0.0000 |
| N3 |
1.3412 |
0.8248 |
0.0000 |
|
1.5536 |
-0.2555 |
0.0000 |
| H4 |
-0.5459 |
1.5998 |
0.0000 |
|
0.6357 |
1.5663 |
0.0000 |
| H5 |
1.9541 |
0.0132 |
0.0000 |
|
1.4850 |
-1.2702 |
0.0000 |
| H6 |
1.7575 |
1.7507 |
0.0000 |
|
2.4748 |
0.1713 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6549 |
1.3532 |
1.1005 |
2.0535 |
2.0768 |
| S2 |
1.6549 |
| 2.6834 |
2.4243 |
2.8606 |
3.6102 |
| N3 |
1.3532 |
2.6834 |
| 2.0400 |
1.0171 |
1.0152 |
| H4 |
1.1005 |
2.4243 |
2.0400 |
| 2.9610 |
2.3083 |
| H5 |
2.0535 |
2.8606 |
1.0171 |
2.9610 |
| 1.7486 |
| H6 |
2.0768 |
3.6102 |
1.0152 |
2.3083 |
1.7486 |
|
Maximum atom distance is 3.6102Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
125.968 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.399 |
|
C1 |
N3 |
H6 |
121.877 |
|
S2 |
C1 |
H4 |
121.959 |
|
H5 |
N3 |
H6 |
118.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.