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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
HF/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6326 |
0.0000 |
|
-0.4342 |
-0.4600 |
0.0000 |
| S2 |
-0.7628 |
-0.8089 |
0.0000 |
|
1.1100 |
0.0647 |
0.0000 |
| N3 |
1.3078 |
0.8290 |
0.0000 |
|
-1.5201 |
0.2948 |
0.0000 |
| H4 |
-0.5657 |
1.5515 |
0.0000 |
|
-0.6535 |
-1.5166 |
0.0000 |
| H5 |
1.9239 |
0.0503 |
0.0000 |
|
-1.4337 |
1.2840 |
0.0000 |
| H6 |
1.6919 |
1.7424 |
0.0000 |
|
-2.4264 |
-0.1058 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6309 |
1.3224 |
1.0791 |
2.0101 |
2.0235 |
| S2 |
1.6309 |
| 2.6401 |
2.3686 |
2.8208 |
3.5405 |
| N3 |
1.3224 |
2.6401 |
| 2.0080 |
0.9930 |
0.9909 |
| H4 |
1.0791 |
2.3686 |
2.0080 |
| 2.9072 |
2.2657 |
| H5 |
2.0101 |
2.8208 |
0.9930 |
2.9072 |
| 1.7079 |
| H6 |
2.0235 |
3.5405 |
0.9909 |
2.2657 |
1.7079 |
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Maximum atom distance is 3.5405Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
126.427 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.813 |
|
C1 |
N3 |
H6 |
121.351 |
|
S2 |
C1 |
H4 |
120.494 |
|
H5 |
N3 |
H6 |
118.836 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.