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	hartrees
Energy at 0K	-568.060606
Energy at 298.15K
HF Energy	-567.341197
Nuclear repulsion energy	204.852772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3129	2.02
2	A'	3241	3096	2.60
3	A'	3239	3093	3.03
4	A'	1575	1504	23.56
5	A'	1475	1408	33.99
6	A'	1384	1322	8.36
7	A'	1294	1236	11.40
8	A'	1168	1116	6.38
9	A'	1087	1039	7.74
10	A'	916	875	11.63
11	A'	897	856	48.34
12	A'	783	747	0.76
13	A'	635	607	1.00
14	A"	884	844	0.14
15	A"	811	774	54.10
16	A"	729	697	25.90
17	A"	609	582	20.25
18	A"	465	444	0.06

Atom	x (Å)	y (Å)
S1	0.000	1.187
C2	-1.194	-0.066
C3	1.218	-0.031
N4	-0.741	-1.285
C5	0.641	-1.268
H6	-2.252	0.177
H7	2.271	0.220
H8	1.180	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7310	1.7224	2.5803	2.5370	2.4678	2.4681	3.5952
C2	1.7310		2.4123	1.2999	2.1937	1.0852	3.4765	3.1982
C3	1.7224	2.4123		2.3258	1.3646	3.4759	1.0822	2.1784
N4	2.5803	1.2999	2.3258		1.3825	2.1019	3.3666	2.1321
C5	2.5370	2.1937	1.3646	1.3825		3.2337	2.2062	1.0846
H6	2.4678	1.0852	3.4759	2.1019	3.2337		4.5226	4.1797
H7	2.4681	3.4765	1.0822	3.3666	2.2062	4.5226		2.6624
H8	3.5952	3.1982	2.1784	2.1321	1.0846	4.1797	2.6624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.990	S1	C2	H6	120.669
S1	C3	C5	110.001	S1	C3	H7	121.603
C2	S1	C3	88.618	C2	N4	C5	109.693
C3	C5	N4	115.698	C3	C5	H8	125.217
N4	C2	H6	123.341	N4	C5	H8	119.085
C5	C3	H7	128.396

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: CCD/6-311G*

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: CCD/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)