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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
MP2/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.2032 |
1.6922 |
0.0000 |
|
1.7022 |
-0.0852 |
0.0000 |
C2 |
0.0000 |
0.4920 |
0.0000 |
|
0.4908 |
0.0342 |
0.0000 |
S3 |
0.0632 |
-1.0803 |
0.0000 |
|
-1.0821 |
-0.0119 |
0.0000 |
H4 |
0.4106 |
2.4872 |
0.0000 |
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2.4527 |
0.5823 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 |
|
1.2172 |
2.7852 |
1.0044 |
C2 |
1.2172 |
| 1.5736 |
2.0370 |
S3 |
2.7852 |
1.5736 |
| 3.5844 |
H4 |
1.0044 |
2.0370 |
3.5844 |
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Maximum atom distance is 3.5844Å
between atoms S3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
172.694 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
N1 |
H4 |
132.722 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.