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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
B3LYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
-0.0712 |
-1.0041 |
0.0000 |
|
-1.0044 |
-0.0675 |
0.0000 |
C2 |
0.0000 |
0.7001 |
0.0000 |
|
0.7001 |
-0.0025 |
0.0000 |
N3 |
-0.0184 |
1.8646 |
0.0000 |
|
1.8645 |
-0.0252 |
0.0000 |
H4 |
1.2676 |
-1.1867 |
0.0000 |
|
-1.1821 |
1.2719 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
N3 |
H4 |
S1 |
| 1.7057 |
2.8692 |
1.3512 |
C2 |
1.7057 |
|
1.1646 |
2.2731 |
N3 |
2.8692 |
1.1646 |
| 3.3113 |
H4 |
1.3512 |
2.2731 |
3.3113 |
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Maximum atom distance is 3.3113Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
N3 |
176.703 |
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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 |
95.374 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.