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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for HNCS (Isothiocyanic acid)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
45.27301 0.19625 0.19499
Rotational Constants from 1980Yam/Win:295
Calculated rotational constants for HNCS (Isothiocyanic acid).

Point Group C∞v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rHN 0.993 1 4 1998Kuc
rCN 1.207 1 2 1998Kuc
rCS 1.567 2 3 1998Kuc
aHNC 131.7 2 1 4 1998Kuc
aNCS 173.8 1 2 3 1998Kuc trans to H
picture of Isothiocyanic acid

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-N 1
C=N 1
C=S 1

Atom x (Å) y (Å) z (Å)
N1 -0.1610 1.6872 0.0000
C2 0.0000 0.4911 0.0000
S3 0.0401 -1.0748 0.0000
H4 0.4855 2.4406 0.0000

Atom - Atom Distances (Å)

  N1 C2 S3 H4
N11.20682.76930.9928
C21.20681.56652.0090
S32.76931.56653.5435
H40.99282.00903.5435

Calculated geometries for HNCS (Isothiocyanic acid).
References
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squib reference DOI
1980Yam/Win:295 K Yamada, M Winnewisser, G Winnewisser, LB Szalanski, MCL Gerry "Ground State Spectroscopic Constants of H[15N]CS, HN{13C]S, and HNC[34S], and the Molecular Strucutre of Isothiocyanic Acid" J. Mol. Spect. 79, 295-313 (1980) 10.1016/0022-2852(80)90215-5
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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