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	hartrees
Energy at 0K	-568.739190
Energy at 298.15K
HF Energy	-568.739190
Nuclear repulsion energy	205.209588

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'	3301	3152	1.37	127.01	0.21	0.35
2	A'	3265	3118	0.17	110.29	0.28	0.44
3	A'	3258	3111	3.37	99.34	0.50	0.67
4	A'	1556	1486	32.66	2.44	0.01	0.02
5	A'	1473	1407	26.75	46.86	0.20	0.33
6	A'	1376	1314	2.50	3.23	0.74	0.85
7	A'	1271	1214	11.82	3.03	0.27	0.43
8	A'	1170	1117	8.19	6.08	0.55	0.71
9	A'	1082	1033	8.15	12.92	0.17	0.29
10	A'	899	858	0.52	2.74	0.11	0.20
11	A'	886	846	53.74	16.32	0.08	0.14
12	A'	771	736	0.19	4.57	0.74	0.85
13	A'	628	600	1.13	9.93	0.31	0.47
14	A"	911	869	0.43	0.57	0.75	0.86
15	A"	815	778	58.87	0.01	0.75	0.86
16	A"	733	700	25.22	0.06	0.75	0.86
17	A"	621	593	18.47	0.38	0.75	0.86
18	A"	477	455	0.04	0.69	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.199	-0.067
C3	1.219	-0.029
N4	-0.733	-1.280
C5	0.637	-1.265
H6	-2.254	0.178
H7	2.270	0.222
H8	1.178	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7325	1.7195	2.5707	2.5298	2.4685	2.4651	3.5859
C2	1.7325		2.4178	1.2993	2.1916	1.0835	3.4808	3.1955
C3	1.7195	2.4178		2.3185	1.3657	3.4792	1.0809	2.1745
N4	2.5707	1.2993	2.3185		1.3701	2.1068	3.3582	2.1223
C5	2.5298	2.1916	1.3657	1.3701		3.2308	2.2089	1.0834
H6	2.4685	1.0835	3.4792	2.1068	3.2308		4.5244	4.1770
H7	2.4651	3.4808	1.0809	3.3582	2.2089	4.5244		2.6604
H8	3.5859	3.1955	2.1745	2.1223	1.0834	4.1770	2.6604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.226	S1	C2	H6	120.724
S1	C3	C5	109.634	S1	C3	H7	121.669
C2	S1	C3	88.921	C2	N4	C5	110.343
C3	C5	N4	115.876	C3	C5	H8	124.812
N4	C2	H6	124.050	N4	C5	H8	119.312
C5	C3	H7	128.696

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/6-31+G**

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	0.124
2	C	-0.160
3	C	-0.161
4	N	-0.137
5	C	-0.227
6	H	0.195
7	H	0.201
8	H	0.167

	x	y	z	Total
	1.041	1.299	0.000	1.665
CHELPG
AIM
ESP

	x	y	z
x	9.083	0.066	0.000
y	0.066	9.867	0.000
z	0.000	0.000	5.261

<r²>	106.221
(<r²>)^1/2	10.306

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)