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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
B2PLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1438 |
1.7195 |
0.0000 |
|
1.7245 |
-0.0588 |
0.0000 |
| C2 |
0.0000 |
0.5249 |
0.0000 |
|
0.5242 |
0.0259 |
0.0000 |
| S3 |
0.0474 |
-1.1140 |
0.0000 |
|
-1.1150 |
-0.0077 |
0.0000 |
| H4 |
0.2489 |
2.6380 |
0.0000 |
|
2.6225 |
0.3788 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
| N1 |
|
1.2033 |
2.8400 |
0.9989 |
| C2 |
1.2033 |
| 1.6395 |
2.1277 |
| S3 |
2.8400 |
1.6395 |
| 3.7574 |
| H4 |
0.9989 |
2.1277 |
3.7574 |
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Maximum atom distance is 3.7574Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
174.791 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
H4 |
149.982 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.