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	hartrees
Energy at 0K	-568.975925
Energy at 298.15K
HF Energy	-568.975925
Nuclear repulsion energy	199.907951

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'	3324	3198	1.90	165.90	0.20	0.33
2	A'	3311	3186	0.44	70.42	0.33	0.50
3	A'	3282	3158	3.03	111.82	0.49	0.66
4	A'	1526	1469	14.67	3.58	0.12	0.22
5	A'	1468	1412	47.34	30.06	0.28	0.43
6	A'	1347	1296	4.49	4.13	0.56	0.72
7	A'	1264	1216	14.32	2.98	0.65	0.79
8	A'	1164	1120	4.06	8.64	0.73	0.85
9	A'	1051	1011	6.06	7.35	0.28	0.44
10	A'	865	832	6.08	1.88	0.30	0.46
11	A'	814	783	54.44	14.27	0.22	0.36
12	A'	677	651	2.82	6.77	0.73	0.84
13	A'	580	558	11.61	16.76	0.32	0.49
14	A"	925	890	0.00	1.26	0.75	0.86
15	A"	810	779	81.04	0.29	0.75	0.86
16	A"	761	732	20.34	2.96	0.75	0.86
17	A"	612	588	15.26	0.75	0.75	0.86
18	A"	457	440	0.34	0.70	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.236
C2	-1.240	-0.103
C3	1.244	-0.058
N4	-0.740	-1.309
C5	0.660	-1.292
H6	-2.290	0.138
H7	2.291	0.199
H8	1.189	-2.233

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8251	1.7955	2.6508	2.6135	2.5393	2.5149	3.6676
C2	1.8251		2.4845	1.3052	2.2415	1.0775	3.5435	3.2303
C3	1.7955	2.4845		2.3461	1.3657	3.5396	1.0776	2.1761
N4	2.6508	1.3052	2.3461		1.4007	2.1203	3.3856	2.1391
C5	2.6135	2.2415	1.3657	1.4007		3.2787	2.2098	1.0792
H6	2.5393	1.0775	3.5396	2.1203	3.2787		4.5811	4.2101
H7	2.5149	3.5435	1.0776	3.3856	2.2098	4.5811		2.6704
H8	3.6676	3.2303	2.1761	2.1391	1.0792	4.2101	2.6704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.719	S1	C2	H6	119.831
S1	C3	C5	110.800	S1	C3	H7	120.083
C2	S1	C3	86.661	C2	N4	C5	111.819
C3	C5	N4	116.001	C3	C5	H8	125.354
N4	C2	H6	125.450	N4	C5	H8	118.645
C5	C3	H7	129.117

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/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	0.417
2	C	-0.267
3	C	-0.509
4	N	-0.323
5	C	0.063
6	H	0.216
7	H	0.210
8	H	0.194

	x	y	z	Total
	1.058	0.804	0.000	1.329
CHELPG
AIM
ESP

	x	y	z
x	8.300	-0.079	0.000
y	-0.079	9.137	0.000
z	0.000	0.000	3.145

<r²>	110.795
(<r²>)^1/2	10.526

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)