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	hartrees
Energy at 0K	-568.903657
Energy at 298.15K
HF Energy	-568.582772
Nuclear repulsion energy	205.427377

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'	3278	3278	1.09	127.65	0.18	0.31
2	A'	3243	3243	0.10	106.00	0.25	0.40
3	A'	3235	3235	2.75	92.35	0.50	0.66
4	A'	1512	1512	21.59	6.27	0.08	0.15
5	A'	1419	1419	23.58	36.38	0.16	0.28
6	A'	1361	1361	4.63	4.54	0.55	0.71
7	A'	1267	1267	11.64	3.63	0.16	0.27
8	A'	1156	1156	5.50	4.26	0.49	0.65
9	A'	1069	1069	6.49	15.87	0.11	0.20
10	A'	892	892	1.91	1.32	0.22	0.36
11	A'	875	875	51.87	20.68	0.05	0.10
12	A'	759	759	0.10	3.15	0.73	0.84
13	A'	618	618	0.86	9.20	0.20	0.34
14	A"	924	924	0.83	0.33	0.75	0.86
15	A"	818	818	48.72	0.03	0.75	0.86
16	A"	743	743	20.20	0.20	0.75	0.86
17	A"	624	624	15.27	0.22	0.75	0.86
18	A"	479	479	0.01	0.40	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.182
C2	-1.200	-0.066
C3	1.218	-0.030
N4	-0.731	-1.279
C5	0.638	-1.264
H6	-2.249	0.177
H7	2.262	0.220
H8	1.176	-2.197

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7314	1.7183	2.5672	2.5276	2.4636	2.4583	3.5776
C2	1.7314		2.4184	1.3006	2.1940	1.0768	3.4744	3.1920
C3	1.7183	2.4184		2.3147	1.3631	3.4734	1.0741	2.1669
N4	2.5672	1.3006	2.3147		1.3690	2.1034	3.3479	2.1167
C5	2.5276	2.1940	1.3631	1.3690		3.2267	2.2004	1.0771
H6	2.4636	1.0768	3.4734	2.1034	3.2267		4.5119	4.1676
H7	2.4583	3.4744	1.0741	3.3479	2.2004	4.5119		2.6499
H8	3.5776	3.1920	2.1669	2.1167	1.0771	4.1676	2.6499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.970	S1	C2	H6	120.855
S1	C3	C5	109.683	S1	C3	H7	121.643
C2	S1	C3	89.021	C2	N4	C5	110.512
C3	C5	N4	115.814	C3	C5	H8	124.826
N4	C2	H6	124.175	N4	C5	H8	119.360
C5	C3	H7	128.674

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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=FULLultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)