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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 HNCS (Isothiocyanic acid)
1A' CS
1910171554
InChI=1S/CHNS/c2-1-3/h2H INChIKey=GRHBQAYDJPGGLF-UHFFFAOYSA-N
CCSD(T)/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1631 |
1.6967 |
0.0000 |
|
1.7024 |
-0.0847 |
0.0000 |
| C2 |
0.0000 |
0.4981 |
0.0000 |
|
0.4975 |
0.0229 |
0.0000 |
| S3 |
0.0389 |
-1.0813 |
0.0000 |
|
-1.0819 |
-0.0109 |
0.0000 |
| H4 |
0.5186 |
2.4351 |
0.0000 |
|
2.4086 |
0.6302 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
| N1 |
|
1.2096 |
2.7852 |
1.0050 |
| C2 |
1.2096 |
| 1.5798 |
2.0052 |
| S3 |
2.7852 |
1.5798 |
| 3.5489 |
| H4 |
1.0050 |
2.0052 |
3.5489 |
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Maximum atom distance is 3.5489Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
173.665 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
H4 |
129.541 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.