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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 H2CSH+ (Thioformaldehyde, protonated)
1A' CS
1910171554
InChI=1S/CH2S/c1-2/h1H2/p+1 INChIKey=DBTDEFJAFBUGPP-UHFFFAOYSA-O
CCSD=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0519 |
-0.5605 |
0.0000 |
|
-0.5582 |
0.0724 |
0.0000 |
| C2 |
0.0519 |
1.0783 |
0.0000 |
|
1.0795 |
0.0123 |
0.0000 |
| H3 |
-0.8685 |
1.6715 |
0.0000 |
|
1.6385 |
-0.9293 |
0.0000 |
| H4 |
1.0257 |
1.5821 |
0.0000 |
|
1.6187 |
0.9669 |
0.0000 |
| H5 |
-1.2981 |
-0.7560 |
0.0000 |
|
-0.8032 |
-1.2695 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
H3 |
H4 |
H5 |
| S1 |
| 1.6388 |
2.4142 |
2.3535 |
1.3640 |
| C2 |
1.6388 |
|
1.0950 |
1.0964 |
2.2775 |
| H3 |
2.4142 |
1.0950 |
| 1.8963 |
2.4652 |
| H4 |
2.3535 |
1.0964 |
1.8963 |
| 3.2965 |
| H5 |
1.3640 |
2.2775 |
2.4652 |
3.2965 |
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Maximum atom distance is 3.2965Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H3 |
122.800 |
|
S1 |
C2 |
H4 |
117.356 |
|
C2 |
S1 |
H5 |
98.243 |
|
H3 |
C2 |
H4 |
119.845 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.