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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 KCN (Potassium cyanide)
1A' CS
1910171554
InChI=1S/CN.K/c1-2; INChIKey=YUZRZFQHUCKACF-UHFFFAOYSA-N
HSEh1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| K1 |
0.0000 |
1.0011 |
0.0000 |
|
1.0010 |
-0.0112 |
0.0000 |
| C2 |
0.6523 |
-1.4566 |
0.0000 |
|
-1.4492 |
0.6687 |
0.0000 |
| N3 |
-0.5592 |
-1.4686 |
0.0000 |
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-1.4748 |
-0.5426 |
0.0000 |
Atom - Atom Distances (Å)
| |
K1 |
C2 |
N3 |
| K1 |
| 2.5428 |
2.5322 |
| C2 |
2.5428 |
|
1.2116 |
| N3 |
2.5322 |
1.2116 |
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Maximum atom distance is 2.5428Å
between atoms K1 and C2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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K1 |
C2 |
N3 |
75.700 |
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K1 |
N3 |
C2 |
76.677 |
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C2 |
K1 |
N3 |
27.623 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.