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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
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1245 |
1.6852 |
0.0000 |
|
1.6580 |
-0.3262 |
0.0000 |
| C2 |
0.0000 |
0.4971 |
0.0000 |
|
0.4935 |
-0.0598 |
0.0000 |
| S3 |
0.0221 |
-1.0772 |
0.0000 |
|
-1.0667 |
0.1515 |
0.0000 |
| H4 |
0.5173 |
2.4559 |
0.0000 |
|
2.5002 |
0.2183 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
| N1 |
|
1.1946 |
2.7663 |
1.0029 |
| C2 |
1.1946 |
| 1.5745 |
2.0259 |
| S3 |
2.7663 |
1.5745 |
| 3.5676 |
| H4 |
1.0029 |
2.0259 |
3.5676 |
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Maximum atom distance is 3.5676Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
174.824 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
H4 |
134.232 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.