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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 HSCN (thiocyanic acid)
1A' CS
1910171554
InChI=1S/CHNS/c2-1-3/h3H INChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N
CCD/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.0713 |
-1.0029 |
0.0000 |
|
-1.0033 |
-0.0667 |
0.0000 |
C2 |
0.0000 |
0.7015 |
0.0000 |
|
0.7015 |
-0.0032 |
0.0000 |
N3 |
-0.0171 |
1.8569 |
0.0000 |
|
1.8568 |
-0.0256 |
0.0000 |
H4 |
1.2604 |
-1.1602 |
0.0000 |
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-1.1544 |
1.2657 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
N3 |
H4 |
S1 |
| 1.7059 |
2.8604 |
1.3410 |
C2 |
1.7059 |
|
1.1556 |
2.2482 |
N3 |
2.8604 |
1.1556 |
| 3.2764 |
H4 |
1.3410 |
2.2482 |
3.2764 |
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Maximum atom distance is 3.2764Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
N3 |
176.757 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
S1 |
H4 |
94.338 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.