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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6391 |
0.0000 |
|
-0.4309 |
-0.4720 |
0.0000 |
| S2 |
-0.7737 |
-0.8084 |
0.0000 |
|
1.1164 |
0.0754 |
0.0000 |
| N3 |
1.3244 |
0.8225 |
0.0000 |
|
-1.5327 |
0.2854 |
0.0000 |
| H4 |
-0.5555 |
1.5798 |
0.0000 |
|
-0.6549 |
-1.5413 |
0.0000 |
| H5 |
1.9331 |
0.0190 |
0.0000 |
|
-1.4405 |
1.2893 |
0.0000 |
| H6 |
1.7310 |
1.7426 |
0.0000 |
|
-2.4533 |
-0.1200 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6413 |
1.3371 |
1.0925 |
2.0302 |
2.0528 |
| S2 |
1.6413 |
| 2.6574 |
2.3981 |
2.8305 |
3.5751 |
| N3 |
1.3371 |
2.6574 |
| 2.0267 |
1.0081 |
1.0059 |
| H4 |
1.0925 |
2.3981 |
2.0267 |
| 2.9376 |
2.2923 |
| H5 |
2.0302 |
2.8305 |
1.0081 |
2.9376 |
| 1.7354 |
| H6 |
2.0528 |
3.5751 |
1.0059 |
2.2923 |
1.7354 |
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Maximum atom distance is 3.5751Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
126.010 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.260 |
|
C1 |
N3 |
H6 |
121.726 |
|
S2 |
C1 |
H4 |
121.314 |
|
H5 |
N3 |
H6 |
119.014 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.