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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.0714 |
-0.9982 |
0.0000 |
|
-0.9984 |
-0.0683 |
0.0000 |
| C2 |
0.0000 |
0.6947 |
0.0000 |
|
0.6947 |
-0.0022 |
0.0000 |
| N3 |
-0.0176 |
1.8548 |
0.0000 |
|
1.8548 |
-0.0235 |
0.0000 |
| H4 |
1.2657 |
-1.1817 |
0.0000 |
|
-1.1777 |
1.2694 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
N3 |
H4 |
| S1 |
| 1.6944 |
2.8535 |
1.3496 |
| C2 |
1.6944 |
|
1.1602 |
2.2634 |
| N3 |
2.8535 |
1.1602 |
| 3.2966 |
| H4 |
1.3496 |
2.2634 |
3.2966 |
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Maximum atom distance is 3.2966Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N3 |
176.654 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
H4 |
95.467 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.