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	hartrees
Energy at 0K	-180.000537
Energy at 298.15K
HF Energy	-179.572241
Nuclear repulsion energy	131.073045

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'	3292	3170	2.96	137.63	0.15	0.25
2	A'	3277	3156	0.22	70.32	0.30	0.46
3	A'	3259	3139	1.76	65.79	0.62	0.77
4	A'	1426	1373	4.01	8.26	0.27	0.42
5	A'	1359	1308	30.62	12.99	0.14	0.24
6	A'	1306	1258	33.39	12.19	0.30	0.47
7	A'	1234	1188	15.93	2.53	0.59	0.74
8	A'	1129	1087	5.93	4.39	0.62	0.76
9	A'	1010	973	5.32	5.77	0.24	0.39
10	A'	862	831	7.94	2.80	0.34	0.50
11	A'	807	777	52.63	13.38	0.32	0.48
12	A'	674	650	2.45	7.76	0.75	0.86
13	A'	572	551	12.55	18.35	0.34	0.51
14	A"	804	775	6.57	0.17	0.75	0.86
15	A"	736	709	110.21	0.28	0.75	0.86
16	A"	668	643	0.24	0.14	0.75	0.86
17	A"	580	559	19.89	2.21	0.75	0.86
18	A"	445	428	0.00	0.11	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.247
C2	-1.254	-0.091
C3	1.259	-0.046
N4	-0.752	-1.333
C5	0.672	-1.314
H6	-2.315	0.147
H7	2.317	0.207
H8	1.203	-2.263

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8335	1.8051	2.6872	2.6478	2.5631	2.5395	3.7105
C2	1.8335		2.5135	1.3392	2.2812	1.0878	3.5831	3.2795
C3	1.8051	2.5135		2.3878	1.3975	3.5797	1.0875	2.2175
N4	2.6872	1.3392	2.3878		1.4241	2.1523	3.4338	2.1656
C5	2.6478	2.2812	1.3975	1.4241		3.3251	2.2409	1.0875
H6	2.5631	1.0878	3.5797	2.1523	3.3251		4.6324	4.2647
H7	2.5395	3.5831	1.0875	3.4338	2.2409	4.6324		2.7096
H8	3.7105	3.2795	2.2175	2.1656	1.0875	4.2647	2.7096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.871	S1	C2	H6	120.498
S1	C3	C5	110.894	S1	C3	H7	120.762
C2	S1	C3	87.379	C2	N4	C5	111.245
C3	C5	N4	115.610	C3	C5	H8	125.872
N4	C2	H6	124.631	N4	C5	H8	118.518
C5	C3	H7	128.344

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)