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	hartrees
Energy at 0K	-568.824522
Energy at 298.15K
HF Energy	-568.824522
Nuclear repulsion energy	206.493225

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'	3278	3278	1.24	122.35	0.20	0.33
2	A'	3236	3236	0.10	118.33	0.23	0.37
3	A'	3231	3231	3.58	89.93	0.52	0.68
4	A'	1540	1540	25.98	2.22	0.06	0.12
5	A'	1445	1445	18.89	34.66	0.17	0.30
6	A'	1375	1375	3.61	2.78	0.74	0.85
7	A'	1267	1267	11.70	2.42	0.23	0.37
8	A'	1165	1165	6.55	5.87	0.56	0.72
9	A'	1075	1075	6.35	13.13	0.17	0.29
10	A'	900	900	1.05	3.87	0.12	0.21
11	A'	890	890	51.69	11.70	0.10	0.18
12	A'	781	781	0.49	4.45	0.73	0.84
13	A'	629	629	0.35	8.77	0.32	0.48
14	A"	928	928	0.51	0.68	0.75	0.86
15	A"	822	822	45.49	0.06	0.75	0.86
16	A"	742	742	23.01	0.05	0.75	0.86
17	A"	630	630	16.66	0.31	0.75	0.86
18	A"	486	486	0.00	0.11	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.172
C2	-1.193	-0.061
C3	1.213	-0.026
N4	-0.729	-1.271
C5	0.633	-1.258
H6	-2.247	0.183
H7	2.261	0.226
H8	1.174	-2.194

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7159	1.7049	2.5495	2.5108	2.4546	2.4510	3.5647
C2	1.7159		2.4067	1.2961	2.1840	1.0810	3.4662	3.1867
C3	1.7049	2.4067		2.3071	1.3612	3.4659	1.0777	2.1681
N4	2.5495	1.2961	2.3071		1.3628	2.1015	3.3438	2.1154
C5	2.5108	2.1840	1.3612	1.3628		3.2202	2.2021	1.0811
H6	2.4546	1.0810	3.4659	2.1015	3.2202		4.5077	4.1654
H7	2.4510	3.4662	1.0777	3.3438	2.2021	4.5077		2.6523
H8	3.5647	3.1867	2.1681	2.1154	1.0811	4.1654	2.6523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.945	S1	C2	H6	121.029
S1	C3	C5	109.439	S1	C3	H7	121.853
C2	S1	C3	89.428	C2	N4	C5	110.426
C3	C5	N4	115.762	C3	C5	H8	124.782
N4	C2	H6	124.026	N4	C5	H8	119.456
C5	C3	H7	128.708

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.057
2	C	-0.000
3	C	-0.094
4	N	-0.245
5	C	-0.072
6	H	0.117
7	H	0.122
8	H	0.115

	x	y	z	Total
	0.995	1.244	0.000	1.593
CHELPG
AIM
ESP

	x	y	z
x	9.128	-0.076	0.000
y	-0.076	9.757	0.000
z	0.000	0.000	5.113

<r²>	104.903
(<r²>)^1/2	10.242

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)