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	hartrees
Energy at 0K	-568.793386
Energy at 298.15K
HF Energy	-568.793386
Nuclear repulsion energy	206.156733

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'	3276	3149	1.29	121.28	0.19	0.33
2	A'	3235	3110	0.13	111.13	0.25	0.39
3	A'	3228	3103	3.03	93.15	0.48	0.65
4	A'	1543	1484	26.83	3.86	0.04	0.08
5	A'	1451	1396	21.47	41.54	0.17	0.29
6	A'	1371	1318	3.01	2.67	0.73	0.84
7	A'	1263	1215	11.70	3.01	0.18	0.30
8	A'	1163	1118	6.12	5.57	0.40	0.57
9	A'	1073	1032	5.93	14.94	0.13	0.23
10	A'	897	862	1.16	4.32	0.07	0.14
11	A'	887	853	51.91	16.61	0.06	0.12
12	A'	777	747	0.36	2.86	0.73	0.85
13	A'	627	603	0.45	8.04	0.22	0.36
14	A"	926	890	0.68	0.35	0.75	0.86
15	A"	822	791	45.88	0.04	0.75	0.86
16	A"	741	713	24.06	0.13	0.75	0.86
17	A"	627	603	16.51	0.23	0.75	0.86
18	A"	482	463	0.01	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.175
C2	-1.196	-0.064
C3	1.215	-0.029
N4	-0.730	-1.272
C5	0.634	-1.259
H6	-2.249	0.181
H7	2.263	0.223
H8	1.174	-2.195

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7219	1.7111	2.5544	2.5155	2.4588	2.4554	3.5696
C2	1.7219		2.4111	1.2951	2.1855	1.0811	3.4705	3.1876
C3	1.7111	2.4111		2.3088	1.3599	3.4702	1.0777	2.1666
N4	2.5544	1.2951	2.3088		1.3646	2.1016	3.3461	2.1166
C5	2.5155	2.1855	1.3599	1.3646		3.2223	2.2019	1.0812
H6	2.4588	1.0811	3.4702	2.1016	3.2223		4.5119	4.1669
H7	2.4554	3.4705	1.0777	3.3461	2.2019	4.5119		2.6521
H8	3.5696	3.1876	2.1666	2.1166	1.0812	4.1669	2.6521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.971	S1	C2	H6	120.900
S1	C3	C5	109.457	S1	C3	H7	121.721
C2	S1	C3	89.225	C2	N4	C5	110.485
C3	C5	N4	115.862	C3	C5	H8	124.739
N4	C2	H6	124.129	N4	C5	H8	119.399
C5	C3	H7	128.822

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.092
2	C	-0.375
3	C	-0.358
4	N	-0.304
5	C	-0.420
6	H	0.468
7	H	0.415
8	H	0.481

	x	y	z	Total
	1.006	1.224	0.000	1.584
CHELPG
AIM
ESP

	x	y	z
x	9.649	-0.051	0.000
y	-0.051	10.334	0.000
z	0.000	0.000	5.884

<r²>	105.283
(<r²>)^1/2	10.261

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)