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	hartrees
Energy at 0K	-568.027859
Energy at 298.15K
HF Energy	-567.317539
Nuclear repulsion energy	203.921490

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'	3309	3145	1.76	124.68	0.19	0.33
2	A'	3277	3115	0.22	106.72	0.27	0.42
3	A'	3271	3109	3.01	95.16	0.51	0.68
4	A'	1498	1423	12.09	3.73	0.37	0.54
5	A'	1419	1349	31.31	19.92	0.25	0.40
6	A'	1364	1297	4.39	2.24	0.59	0.74
7	A'	1257	1194	11.30	2.38	0.52	0.68
8	A'	1162	1104	4.87	5.83	0.48	0.65
9	A'	1065	1012	6.39	10.25	0.21	0.35
10	A'	905	861	13.33	9.26	0.17	0.29
11	A'	892	848	38.20	3.63	0.20	0.33
12	A'	780	742	0.88	5.40	0.73	0.84
13	A'	624	593	0.46	9.07	0.43	0.60
14	A"	886	842	0.78	1.19	0.75	0.86
15	A"	795	756	58.33	0.22	0.75	0.86
16	A"	727	691	11.92	2.22	0.75	0.86
17	A"	618	587	10.83	0.53	0.75	0.86
18	A"	472	449	0.24	0.12	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.190
C2	-1.201	-0.062
C3	1.223	-0.021
N4	-0.737	-1.300
C5	0.636	-1.275
H6	-2.264	0.186
H7	2.283	0.232
H8	1.191	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7350	1.7207	2.5967	2.5462	2.4765	2.4756	3.6076
C2	1.7350		2.4236	1.3211	2.2013	1.0918	3.4955	3.2180
C3	1.7207	2.4236		2.3404	1.3848	3.4925	1.0895	2.1947
N4	2.5967	1.3211	2.3404		1.3740	2.1300	3.3860	2.1350
C5	2.5462	2.2013	1.3848	1.3740		3.2475	2.2317	1.0915
H6	2.4765	1.0918	3.4925	2.1300	3.2475		4.5465	4.2075
H7	2.4756	3.4955	1.0895	3.3860	2.2317	4.5465		2.6790
H8	3.6076	3.2180	2.1947	2.1350	1.0915	4.2075	2.6790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.686	S1	C2	H6	120.641
S1	C3	C5	109.674	S1	C3	H7	121.889
C2	S1	C3	89.067	C2	N4	C5	109.508
C3	C5	N4	116.064	C3	C5	H8	124.391
N4	C2	H6	123.673	N4	C5	H8	119.544
C5	C3	H7	128.437

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)