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	hartrees
Energy at 0K	-569.116215
Energy at 298.15K
HF Energy	-569.116215
Nuclear repulsion energy	204.500292

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'	3257	3149	1.23	121.26	0.24	0.38
2	A'	3216	3109	0.18	120.11	0.26	0.41
3	A'	3211	3105	4.72	100.54	0.55	0.71
4	A'	1529	1478	28.46	1.61	0.08	0.15
5	A'	1438	1390	29.38	30.81	0.23	0.37
6	A'	1353	1309	3.23	3.94	0.58	0.74
7	A'	1262	1220	13.15	2.84	0.35	0.52
8	A'	1153	1115	6.01	5.79	0.74	0.85
9	A'	1068	1032	8.57	10.99	0.24	0.39
10	A'	886	856	5.84	0.36	0.46	0.63
11	A'	859	831	56.12	14.76	0.16	0.28
12	A'	739	714	0.11	5.61	0.74	0.85
13	A'	612	591	2.33	10.52	0.35	0.51
14	A"	908	877	0.31	0.88	0.75	0.86
15	A"	802	775	54.97	0.02	0.75	0.86
16	A"	730	706	21.46	0.87	0.75	0.86
17	A"	617	597	17.93	0.66	0.75	0.86
18	A"	472	457	0.01	0.21	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.191
C2	-1.205	-0.075
C3	1.223	-0.035
N4	-0.734	-1.283
C5	0.641	-1.267
H6	-2.259	0.170
H7	2.270	0.219
H8	1.179	-2.205

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7481	1.7317	2.5807	2.5405	2.4786	2.4698	3.5951
C2	1.7481		2.4281	1.2964	2.1975	1.0816	3.4880	3.1973
C3	1.7317	2.4281		2.3207	1.3624	3.4873	1.0782	2.1702
N4	2.5807	1.2964	2.3207		1.3751	2.1061	3.3591	2.1242
C5	2.5405	2.1975	1.3624	1.3751		3.2362	2.2055	1.0814
H6	2.4786	1.0816	3.4873	2.1061	3.2362		4.5293	4.1787
H7	2.4698	3.4880	1.0782	3.3591	2.2055	4.5293		2.6582
H8	3.5951	3.1973	2.1702	2.1242	1.0814	4.1787	2.6582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.111	S1	C2	H6	120.473
S1	C3	C5	109.810	S1	C3	H7	121.274
C2	S1	C3	88.496	C2	N4	C5	110.650
C3	C5	N4	115.932	C3	C5	H8	124.855
N4	C2	H6	124.415	N4	C5	H8	119.213
C5	C3	H7	128.915

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/6-311G**

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	0.244
2	C	-0.107
3	C	-0.344
4	N	-0.257
5	C	0.054
6	H	0.145
7	H	0.146
8	H	0.118

	x	y	z	Total
	0.933	1.111	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	8.592	-0.081	0.000
y	-0.081	9.452	0.000
z	0.000	0.000	3.792

<r²>	106.750
(<r²>)^1/2	10.332

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)