CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3539		1974Dra/Wer:369
2	A'	1989		1974Dra/Wer:369
3	A'	857		1974Dra/Wer:369
4	A'	615		1974Dra/Wer:369
5	A'	469		1974Dra/Wer:369
6	A"	539		1974Dra/Wer:369

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rHN	0.993	0.006	1	4			1998Kuc
rCN	1.207	0.002	1	2			1998Kuc
rCS	1.567	0.001	2	3			1998Kuc
aHNC	131.7	1.9	2	1	4		1998Kuc
aNCS	173.8	2.3	1	2	3		1998Kuc	trans to H

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

	N1	C2	S3	H4
N1		1.2068	2.7693	0.9928
C2	1.2068		1.5665	2.0090
S3	2.7693	1.5665		3.5435
H4	0.9928	2.0090	3.5435

Bond Type	Count
H-N	1
C=N	1
C=S	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	False							C_s	2	3
1	2	¹Σ	C_∞v	False							C_∞v	1	1

squib	reference	DOI
1974Dra/Wer:369	GR Draper, RL Werner "The Rotational-Vibrational Spectra of HNCS and DNCS. An Analysis of the High Resolution Spectra" J. Mol. Spect. 50, 369-402 (1974)	10.1016/0022-2852(74)90242-2
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for HNCS (Isothiocyanic acid)