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'	3481		2008Bou/Sch:194
2	A'	3320
3	A'	2990
4	A'	1612
5	A'	1443
6	A'	1325
7	A'	1125
8	A'	843
9	A'	439
10	A"	985
11	A"	670
12	A"	393

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rHN	1.001	0.006	3	6			1974Sug/Tan:241
rHN	1.006	0.003	3	5			1974Sug/Tan:241
rCN	1.358	0.003	1	3			1974Sug/Tan:241
rCS	1.626	0.002	1	2			1974Sug/Tan:241
rHC	1.090	0.080	1	4			1974Sug/Tan:241
aHNH	121.7	0.7	5	3	6		1974Sug/Tan:241
aHNC	117.9	0.7	1	3	6		1974Sug/Tan:241
aHNC	120.4	0.5	1	3	5		1974Sug/Tan:241
aNCS	125.27	0.25	2	1	3		1974Sug/Tan:241
aHCN	108.1	5	3	1	4		1974Sug/Tan:241
aHC=S	126.65	5	2	1	4		1974Sug/Tan:241

Atom	x (Å)	y (Å)
C1	0.0000	0.6345
S2	-0.7922	-0.7855
N3	1.3503	0.7790
H4	-0.4470	1.6286
H5	1.9488	-0.0295
H6	1.7218	1.7085

	C1	S2	N3	H4	H5	H6
C1		1.6260	1.3580	1.0900	2.0588	2.0294
S2	1.6260		2.6529	2.4386	2.8434	3.5413
N3	1.3580	2.6529		1.9880	1.0060	1.0010
H4	1.0900	2.4386	1.9880		2.9137	2.1703
H5	2.0588	2.8434	1.0060	2.9137		1.7528
H6	2.0294	3.5413	1.0010	2.1703	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	120.400	C1	N3	H6	117.900
S2	C1	N3	125.270	S2	C1	H4	126.630
H5	N3	H6	121.700

	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	True	3.990	0.130	0.000	4.010	1974Sug/Tan:241	μ_a 3.99± 0.02 D, μ_b=0.13 ± 0.25 D tot=4.01 ± 0.03 D	C_s	2	3

squib	reference	DOI
1974Sug/Tan:241	R Sugisaki, T Tanaka, E Hirota "Microwave Spectrum, Structure, Dipole Moment, Quadrupole Coupling Constant, and Internal Motion of Thioformamide" J. Mol. Spect. 49, 241-250 (1974)	10.1016/0022-2852(74)90273-2
2008Bou/Sch:194	M Bounouar, Ch Scheurer "The impact of approximate VSCF schemes and curvlinear coordinates on the anharmonic vibrational frequencies of formamide and thioformamide" Chem. Phys. 347 (2008) 194-207	10.1016/j.chemphys.2007.12.002
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	1
H-N	2
C-N	1
C=S	1

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Experimental data for CHSNH2 (thioformamide)

Experimental data for CHSNH₂ (thioformamide)