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	hartrees
Energy at 0K	-568.011961
Energy at 298.15K
HF Energy	-567.287003
Nuclear repulsion energy	204.559883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3135	1.86
2	A'	3270	3106	1.04
3	A'	3262	3099	4.89
4	A'	1591	1511	21.90
5	A'	1501	1426	32.58
6	A'	1395	1325	7.06
7	A'	1306	1240	10.91
8	A'	1179	1120	5.00
9	A'	1092	1037	7.72
10	A'	912	866	11.56
11	A'	896	851	45.13
12	A'	779	740	0.96
13	A'	633	602	1.24
14	A"	900	855	0.08
15	A"	827	785	43.38
16	A"	744	707	22.71
17	A"	609	579	18.47
18	A"	470	446	0.00

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.197	-0.067
C3	1.220	-0.033
N4	-0.742	-1.286
C5	0.644	-1.267
H6	-2.255	0.175
H7	2.273	0.215
H8	1.182	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7359	1.7269	2.5844	2.5393	2.4726	2.4730	3.5980
C2	1.7359		2.4172	1.3012	2.1974	1.0849	3.4819	3.2010
C3	1.7269	2.4172		2.3274	1.3614	3.4807	1.0824	2.1761
N4	2.5844	1.3012	2.3274		1.3857	2.1034	3.3681	2.1334
C5	2.5393	2.1974	1.3614	1.3857		3.2374	2.2027	1.0849
H6	2.4726	1.0849	3.4807	2.1034	3.2374		4.5282	4.1825
H7	2.4730	3.4819	1.0824	3.3681	2.2027	4.5282		2.6586
H8	3.5980	3.2010	2.1761	2.1334	1.0849	4.1825	2.6586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.894	S1	C2	H6	120.709
S1	C3	C5	110.050	S1	C3	H7	121.650
C2	S1	C3	88.539	C2	N4	C5	109.695
C3	C5	N4	115.821	C3	C5	H8	125.247
N4	C2	H6	123.397	N4	C5	H8	118.931
C5	C3	H7	128.299

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: CCSD=FULL/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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All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)