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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
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6362 |
0.0000 |
|
-0.4157 |
-0.4816 |
0.0000 |
| S2 |
-0.7779 |
-0.8043 |
0.0000 |
|
1.1144 |
0.1006 |
0.0000 |
| N3 |
1.3310 |
0.8178 |
0.0000 |
|
-1.5419 |
0.2506 |
0.0000 |
| H4 |
-0.5542 |
1.5767 |
0.0000 |
|
-0.6107 |
-1.5557 |
0.0000 |
| H5 |
1.9420 |
0.0131 |
0.0000 |
|
-1.4786 |
1.2591 |
0.0000 |
| H6 |
1.7417 |
1.7385 |
0.0000 |
|
-2.4544 |
-0.1780 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6371 |
1.3433 |
1.0917 |
2.0395 |
2.0612 |
| S2 |
1.6371 |
| 2.6605 |
2.3915 |
2.8401 |
3.5797 |
| N3 |
1.3433 |
2.6605 |
| 2.0322 |
1.0104 |
1.0082 |
| H4 |
1.0917 |
2.3915 |
2.0322 |
| 2.9455 |
2.3016 |
| H5 |
2.0395 |
2.8401 |
1.0104 |
2.9455 |
| 1.7370 |
| H6 |
2.0612 |
3.5797 |
1.0082 |
2.3016 |
1.7370 |
|
Maximum atom distance is 3.5797Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
126.139 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.443 |
|
C1 |
N3 |
H6 |
121.810 |
|
S2 |
C1 |
H4 |
121.123 |
|
H5 |
N3 |
H6 |
118.748 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.