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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6373 |
0.0000 |
|
0.4253 |
0.4746 |
0.0000 |
| S2 |
-0.7640 |
-0.8153 |
0.0000 |
|
-1.1131 |
-0.0973 |
0.0000 |
| N3 |
1.3089 |
0.8367 |
0.0000 |
|
1.5331 |
-0.2504 |
0.0000 |
| H4 |
-0.5661 |
1.5563 |
0.0000 |
|
0.6170 |
1.5368 |
0.0000 |
| H5 |
1.9293 |
0.0565 |
0.0000 |
|
1.4746 |
-1.2454 |
0.0000 |
| H6 |
1.6992 |
1.7518 |
0.0000 |
|
2.4345 |
0.1706 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6412 |
1.3240 |
1.0794 |
2.0148 |
2.0321 |
| S2 |
1.6412 |
| 2.6507 |
2.3798 |
2.8310 |
3.5577 |
| N3 |
1.3240 |
2.6507 |
| 2.0083 |
0.9968 |
0.9948 |
| H4 |
1.0794 |
2.3798 |
2.0083 |
| 2.9114 |
2.2738 |
| H5 |
2.0148 |
2.8310 |
0.9968 |
2.9114 |
| 1.7108 |
| H6 |
2.0321 |
3.5577 |
0.9948 |
2.2738 |
1.7108 |
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Maximum atom distance is 3.5577Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
126.408 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.831 |
|
C1 |
N3 |
H6 |
121.764 |
|
S2 |
C1 |
H4 |
120.622 |
|
H5 |
N3 |
H6 |
118.405 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.