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	hartrees
Energy at 0K	-568.776852
Energy at 298.15K
HF Energy	-568.527550
Nuclear repulsion energy	203.726445

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'	3286	3160	1.10	135.44	0.18	0.30
2	A'	3256	3131	0.09	105.83	0.26	0.41
3	A'	3248	3124	2.67	96.87	0.50	0.66
4	A'	1510	1452	20.41	6.50	0.06	0.12
5	A'	1427	1372	28.07	39.44	0.18	0.30
6	A'	1351	1299	2.18	3.01	0.67	0.80
7	A'	1254	1206	12.22	3.12	0.20	0.33
8	A'	1149	1105	5.39	5.11	0.45	0.62
9	A'	1061	1020	6.62	15.78	0.12	0.22
10	A'	885	851	2.34	1.17	0.25	0.40
11	A'	869	836	51.57	20.98	0.06	0.11
12	A'	751	723	0.18	3.73	0.73	0.85
13	A'	614	590	1.20	9.91	0.22	0.37
14	A"	898	864	1.62	0.26	0.75	0.86
15	A"	801	771	50.63	0.02	0.75	0.86
16	A"	721	694	19.43	0.13	0.75	0.86
17	A"	615	592	16.50	0.22	0.75	0.86
18	A"	469	451	0.00	0.34	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.193
C2	-1.208	-0.069
C3	1.227	-0.032
N4	-0.737	-1.290
C5	0.641	-1.275
H6	-2.268	0.177
H7	2.282	0.224
H8	1.185	-2.216

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7474	1.7338	2.5908	2.5499	2.4848	2.4792	3.6097
C2	1.7474		2.4357	1.3093	2.2078	1.0874	3.5025	3.2154
C3	1.7338	2.4357		2.3327	1.3742	3.5008	1.0855	2.1851
N4	2.5908	1.3093	2.3327		1.3781	2.1205	3.3774	2.1332
C5	2.5499	2.2078	1.3742	1.3781		3.2509	2.2223	1.0874
H6	2.4848	1.0874	3.5008	2.1205	3.2509		4.5497	4.2009
H7	2.4792	3.5025	1.0855	3.3774	2.2223	4.5497		2.6758
H8	3.6097	3.2154	2.1851	2.1332	1.0874	4.2009	2.6758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.146	S1	C2	H6	120.671
S1	C3	C5	109.716	S1	C3	H7	121.417
C2	S1	C3	88.797	C2	N4	C5	110.449
C3	C5	N4	115.892	C3	C5	H8	124.765
N4	C2	H6	124.182	N4	C5	H8	119.343
C5	C3	H7	128.867

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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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All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)