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	hartrees
Energy at 0K	-38.792578
Energy at 298.15K
HF Energy	-38.792578
Nuclear repulsion energy	76.613186

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'	3244	3145	2.43	133.81	0.22	0.36
2	A'	3208	3110	1.21	123.16	0.27	0.43
3	A'	3202	3104	8.79	111.73	0.51	0.67
4	A'	1509	1463	29.53	1.74	0.08	0.15
5	A'	1418	1374	26.91	35.05	0.21	0.35
6	A'	1344	1303	3.99	5.35	0.58	0.73
7	A'	1258	1219	13.86	3.31	0.37	0.54
8	A'	1144	1109	6.74	6.76	0.75	0.86
9	A'	1054	1021	8.81	12.61	0.22	0.36
10	A'	874	847	4.88	0.45	0.31	0.47
11	A'	854	827	51.27	16.75	0.15	0.26
12	A'	736	714	0.27	6.28	0.74	0.85
13	A'	606	588	1.71	11.55	0.32	0.49
14	A"	889	862	0.73	1.36	0.75	0.86
15	A"	797	772	60.91	0.13	0.75	0.86
16	A"	721	699	20.94	1.14	0.75	0.86
17	A"	606	587	15.40	0.53	0.75	0.86
18	A"	461	447	0.03	0.49	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.203
C2	-1.214	-0.076
C3	1.234	-0.035
N4	-0.742	-1.296
C5	0.645	-1.278
H6	-2.273	0.166
H7	2.288	0.215
H8	1.185	-2.221

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7633	1.7480	2.6064	2.5630	2.4981	2.4923	3.6231
C2	1.7633		2.4478	1.3076	2.2131	1.0868	3.5139	3.2174
C3	1.7480	2.4478		2.3433	1.3747	3.5126	1.0837	2.1862
N4	2.6064	1.3076	2.3433		1.3869	2.1173	3.3856	2.1370
C5	2.5630	2.2131	1.3747	1.3869		3.2559	2.2198	1.0868
H6	2.4981	1.0868	3.5126	2.1173	3.2559		4.5614	4.2019
H7	2.4923	3.5139	1.0837	3.3856	2.2198	4.5614		2.6743
H8	3.6231	3.2174	2.1862	2.1370	1.0868	4.2019	2.6743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.350	S1	C2	H6	120.581
S1	C3	C5	109.745	S1	C3	H7	121.542
C2	S1	C3	88.390	C2	N4	C5	110.408
C3	C5	N4	116.108	C3	C5	H8	124.875
N4	C2	H6	124.070	N4	C5	H8	119.017
C5	C3	H7	128.713

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/CEP-121G*

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	0.051
2	C	-0.252
3	C	-0.149
4	N	0.046
5	C	-0.330
6	H	0.213
7	H	0.233
8	H	0.187

	x	y	z	Total
	0.958	1.168	0.000	1.511
CHELPG
AIM
ESP

	x	y	z
x	8.994	-0.086	0.000
y	-0.086	9.728	0.000
z	0.000	0.000	4.402

<r²>	78.600
(<r²>)^1/2	8.866

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)