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	hartrees
Energy at 0K	-568.746743
Energy at 298.15K
HF Energy	-568.746743
Nuclear repulsion energy	205.931503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3292	3152	1.64	108.79	0.22	0.36
2	A'	3250	3112	0.14	100.09	0.28	0.44
3	A'	3239	3102	4.20	101.38	0.44	0.61
4	A'	1551	1485	27.75	1.08	0.08	0.15
5	A'	1463	1401	20.64	25.50	0.24	0.39
6	A'	1372	1314	2.85	1.42	0.74	0.85
7	A'	1264	1211	13.05	2.62	0.48	0.65
8	A'	1169	1120	4.87	6.88	0.58	0.73
9	A'	1075	1029	6.42	10.95	0.24	0.38
10	A'	895	857	2.62	5.70	0.12	0.22
11	A'	885	848	54.28	9.59	0.12	0.21
12	A'	778	745	0.56	4.97	0.73	0.85
13	A'	626	599	0.46	8.70	0.33	0.49
14	A"	922	883	0.24	1.02	0.75	0.86
15	A"	823	788	38.95	0.23	0.75	0.86
16	A"	744	712	16.08	1.89	0.75	0.86
17	A"	627	600	14.06	0.54	0.75	0.86
18	A"	482	462	0.01	0.60	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.176
C2	-1.196	-0.065
C3	1.217	-0.028
N4	-0.732	-1.276
C5	0.634	-1.259
H6	-2.250	0.182
H7	2.266	0.228
H8	1.175	-2.197

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7236	1.7120	2.5588	2.5164	2.4601	2.4562	3.5724
C2	1.7236		2.4136	1.2970	2.1856	1.0827	3.4742	3.1893
C3	1.7120	2.4136		2.3142	1.3622	3.4738	1.0792	2.1701
N4	2.5588	1.2970	2.3142		1.3662	2.1051	3.3534	2.1179
C5	2.5164	2.1856	1.3622	1.3662		3.2246	2.2072	1.0832
H6	2.4601	1.0827	3.4738	2.1051	3.2246		4.5162	4.1708
H7	2.4562	3.4742	1.0792	3.3534	2.2072	4.5162		2.6591
H8	3.5724	3.1893	2.1701	2.1179	1.0832	4.1708	2.6591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.070	S1	C2	H6	120.771
S1	C3	C5	109.355	S1	C3	H7	121.617
C2	S1	C3	89.261	C2	N4	C5	110.276
C3	C5	N4	116.038	C3	C5	H8	124.715
N4	C2	H6	124.160	N4	C5	H8	119.247
C5	C3	H7	129.028

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.026
2	C	-0.077
3	C	-0.204
4	N	-0.201
5	C	-0.030
6	H	0.170
7	H	0.167
8	H	0.149

	x	y	z	Total
	0.948	1.020	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	8.455	-0.153	0.000
y	-0.153	9.107	0.000
z	0.000	0.000	4.149

<r²>	104.963
(<r²>)^1/2	10.245

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)