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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6439 |
0.0000 |
|
-0.4213 |
-0.4869 |
0.0000 |
| S2 |
-0.7818 |
-0.8126 |
0.0000 |
|
1.1229 |
0.1029 |
0.0000 |
| N3 |
1.3381 |
0.8248 |
0.0000 |
|
-1.5516 |
0.2518 |
0.0000 |
| H4 |
-0.5515 |
1.6006 |
0.0000 |
|
-0.6302 |
-1.5713 |
0.0000 |
| H5 |
1.9471 |
0.0129 |
0.0000 |
|
-1.4808 |
1.2643 |
0.0000 |
| H6 |
1.7470 |
1.7511 |
0.0000 |
|
-2.4669 |
-0.1811 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6531 |
1.3503 |
1.1043 |
2.0468 |
2.0683 |
| S2 |
1.6531 |
| 2.6787 |
2.4242 |
2.8510 |
3.6011 |
| N3 |
1.3503 |
2.6787 |
| 2.0427 |
1.0150 |
1.0125 |
| H4 |
1.1043 |
2.4242 |
2.0427 |
| 2.9604 |
2.3034 |
| H5 |
2.0468 |
2.8510 |
1.0150 |
2.9604 |
| 1.7498 |
| H6 |
2.0683 |
3.6011 |
1.0125 |
2.3034 |
1.7498 |
|
Maximum atom distance is 3.6011Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
125.927 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.168 |
|
C1 |
N3 |
H6 |
121.517 |
|
S2 |
C1 |
H4 |
121.810 |
|
H5 |
N3 |
H6 |
119.315 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.