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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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1708 |
1.6980 |
0.0000 |
|
1.7045 |
-0.0848 |
0.0000 |
| C2 |
0.0000 |
0.4984 |
0.0000 |
|
0.4978 |
0.0252 |
0.0000 |
| S3 |
0.0437 |
-1.0828 |
0.0000 |
|
-1.0836 |
-0.0111 |
0.0000 |
| H4 |
0.4974 |
2.4480 |
0.0000 |
|
2.4197 |
0.6204 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
| N1 |
|
1.2117 |
2.7890 |
1.0045 |
| C2 |
1.2117 |
| 1.5818 |
2.0120 |
| S3 |
2.7890 |
1.5818 |
| 3.5598 |
| H4 |
1.0045 |
2.0120 |
3.5598 |
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Maximum atom distance is 3.5598Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
173.476 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
H4 |
130.195 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.