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	hartrees
Energy at 0K	-568.343747
Energy at 298.15K
HF Energy	-567.383619
Nuclear repulsion energy	205.977044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3150	1.56
2	A'	3279	3108	0.06
3	A'	3274	3104	3.59
4	A'	1583	1501	22.51
5	A'	1481	1404	26.99
6	A'	1391	1319	6.90
7	A'	1301	1234	12.33
8	A'	1177	1116	4.52
9	A'	1089	1032	6.81
10	A'	910	863	12.81
11	A'	892	846	40.82
12	A'	782	741	0.72
13	A'	630	597	0.63
14	A"	962	912	0.06
15	A"	871	826	34.25
16	A"	780	740	30.70
17	A"	631	598	16.90
18	A"	483	458	0.02

Atom	x (Å)	y (Å)
S1	0.000	1.181
C2	-1.192	-0.066
C3	1.215	-0.034
N4	-0.736	-1.276
C5	0.637	-1.259
H6	-2.237	0.175
H7	2.256	0.208
H8	1.172	-2.189

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7246	1.7179	2.5643	2.5216	2.4526	2.4570	3.5675
C2	1.7246		2.4065	1.2926	2.1835	1.0726	3.4586	3.1770
C3	1.7179	2.4065		2.3124	1.3543	3.4578	1.0692	2.1550
N4	2.5643	1.2926	2.3124		1.3734	2.0871	3.3399	2.1155
C5	2.5216	2.1835	1.3543	1.3734		3.2118	2.1848	1.0727
H6	2.4526	1.0726	3.4578	2.0871	3.2118		4.4931	4.1482
H7	2.4570	3.4586	1.0692	3.3399	2.1848	4.4931		2.6303
H8	3.5675	3.1770	2.1550	2.1155	1.0727	4.1482	2.6303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.662	S1	C2	H6	120.731
S1	C3	C5	109.760	S1	C3	H7	121.914
C2	S1	C3	88.701	C2	N4	C5	109.940
C3	C5	N4	115.937	C3	C5	H8	124.829
N4	C2	H6	123.607	N4	C5	H8	119.233
C5	C3	H7	128.326

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)