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	hartrees
Energy at 0K	-568.574401
Energy at 298.15K
HF Energy	-568.574401
Nuclear repulsion energy	199.031050

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'	3254	3209	1.46	156.82	0.21	0.34
2	A'	3241	3196	0.42	69.99	0.33	0.50
3	A'	3208	3164	2.62	112.56	0.46	0.63
4	A'	1486	1466	18.12	2.06	0.12	0.21
5	A'	1441	1421	41.03	29.48	0.28	0.44
6	A'	1308	1290	3.13	2.99	0.62	0.77
7	A'	1224	1207	13.67	3.10	0.71	0.83
8	A'	1136	1120	4.08	8.72	0.75	0.86
9	A'	1032	1017	5.83	7.78	0.27	0.42
10	A'	846	834	4.45	2.57	0.29	0.45
11	A'	797	786	55.29	13.45	0.21	0.35
12	A'	661	652	2.57	6.63	0.71	0.83
13	A'	563	556	13.17	16.78	0.32	0.49
14	A"	883	871	0.04	1.42	0.75	0.86
15	A"	773	762	84.42	0.22	0.75	0.86
16	A"	726	716	13.56	3.32	0.75	0.86
17	A"	601	592	13.84	0.64	0.75	0.86
18	A"	451	444	0.21	0.61	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.242
C2	-1.246	-0.108
C3	1.248	-0.055
N4	-0.740	-1.317
C5	0.661	-1.297
H6	-2.304	0.138
H7	2.302	0.206
H8	1.199	-2.243

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8376	1.8002	2.6641	2.6242	2.5550	2.5246	3.6861
C2	1.8376		2.4945	1.3105	2.2474	1.0862	3.5621	3.2461
C3	1.8002	2.4945		2.3543	1.3737	3.5571	1.0862	2.1885
N4	2.6641	1.3105	2.3543		1.4009	2.1363	3.4019	2.1487
C5	2.6242	2.2474	1.3737	1.4009		3.2942	2.2256	1.0883
H6	2.5550	1.0862	3.5571	2.1363	3.2942		4.6066	4.2358
H7	2.5246	3.5621	1.0862	3.4019	2.2256	4.6066		2.6862
H8	3.6861	3.2461	2.1885	2.1487	1.0883	4.2358	2.6862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.578	S1	C2	H6	119.594
S1	C3	C5	110.830	S1	C3	H7	119.958
C2	S1	C3	86.576	C2	N4	C5	111.918
C3	C5	N4	116.099	C3	C5	H8	125.080
N4	C2	H6	125.828	N4	C5	H8	118.822
C5	C3	H7	129.211

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/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	0.411
2	C	-0.269
3	C	-0.487
4	N	-0.288
5	C	0.058
6	H	0.202
7	H	0.194
8	H	0.178

	x	y	z	Total
	1.011	0.786	0.000	1.280
CHELPG
AIM
ESP

	x	y	z
x	8.477	-0.081	0.000
y	-0.081	9.318	0.000
z	0.000	0.000	3.174

<r²>	111.583
(<r²>)^1/2	10.563

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)