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	hartrees
Energy at 0K	-568.957108
Energy at 298.15K
HF Energy	-568.957108
Nuclear repulsion energy	199.928807

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'	3321	3195	1.85	140.77	0.20	0.34
2	A'	3304	3178	0.50	81.58	0.31	0.48
3	A'	3277	3153	2.83	107.30	0.47	0.64
4	A'	1539	1481	20.25	2.21	0.11	0.19
5	A'	1481	1425	45.47	32.57	0.27	0.42
6	A'	1348	1297	3.82	4.03	0.57	0.73
7	A'	1265	1217	15.26	3.10	0.63	0.77
8	A'	1165	1121	3.81	9.04	0.73	0.85
9	A'	1052	1012	5.95	7.17	0.31	0.48
10	A'	873	840	9.55	1.05	0.35	0.51
11	A'	813	782	52.14	14.39	0.23	0.37
12	A'	671	646	2.65	7.03	0.71	0.83
13	A'	580	558	12.35	16.81	0.32	0.48
14	A"	932	897	0.04	1.36	0.75	0.86
15	A"	811	780	65.89	0.36	0.75	0.86
16	A"	761	732	23.10	3.41	0.75	0.86
17	A"	617	594	16.96	0.83	0.75	0.86
18	A"	459	442	0.44	0.70	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.237
C2	-1.242	-0.105
C3	1.246	-0.062
N4	-0.739	-1.304
C5	0.660	-1.292
H6	-2.293	0.136
H7	2.294	0.192
H8	1.187	-2.234

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8288	1.7997	2.6463	2.6135	2.5432	2.5203	3.6687
C2	1.8288		2.4886	1.3001	2.2419	1.0782	3.5481	3.2302
C3	1.7997	2.4886		2.3418	1.3626	3.5445	1.0778	2.1736
N4	2.6463	1.3001	2.3418		1.3992	2.1190	3.3815	2.1390
C5	2.6135	2.2419	1.3626	1.3992		3.2803	2.2068	1.0799
H6	2.5432	1.0782	3.5445	2.1190	3.2803		4.5867	4.2109
H7	2.5203	3.5481	1.0778	3.3815	2.2068	4.5867		2.6669
H8	3.6687	3.2302	2.1736	2.1390	1.0799	4.2109	2.6669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.450	S1	C2	H6	119.818
S1	C3	C5	110.714	S1	C3	H7	120.203
C2	S1	C3	86.600	C2	N4	C5	112.266
C3	C5	N4	115.970	C3	C5	H8	125.326
N4	C2	H6	125.732	N4	C5	H8	118.704
C5	C3	H7	129.082

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/6-31G

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	0.391
2	C	-0.238
3	C	-0.463
4	N	-0.306
5	C	0.073
6	H	0.192
7	H	0.183
8	H	0.168

	x	y	z	Total
	1.045	0.808	0.000	1.321
CHELPG
AIM
ESP

	x	y	z
x	8.247	-0.096	0.000
y	-0.096	9.057	0.000
z	0.000	0.000	3.107

<r²>	110.867
(<r²>)^1/2	10.529

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)