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	hartrees
Energy at 0K	-568.055753
Energy at 298.15K
HF Energy	-567.328966
Nuclear repulsion energy	203.401099

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'	3291	3291	1.17	137.78	0.16	0.28
2	A'	3267	3267	0.30	98.79	0.26	0.42
3	A'	3258	3258	2.15	94.36	0.48	0.65
4	A'	1470	1470	11.81	9.40	0.24	0.39
5	A'	1388	1388	31.17	27.71	0.19	0.32
6	A'	1349	1349	3.31	2.68	0.62	0.77
7	A'	1243	1243	10.39	2.94	0.22	0.36
8	A'	1148	1148	5.08	5.80	0.19	0.33
9	A'	1058	1058	5.70	16.39	0.08	0.15
10	A'	895	895	8.68	11.75	0.04	0.08
11	A'	883	883	42.53	11.59	0.08	0.14
12	A'	769	769	0.49	3.12	0.73	0.84
13	A'	617	617	0.46	8.13	0.25	0.39
14	A"	885	885	1.64	0.06	0.75	0.86
15	A"	784	784	65.78	0.00	0.75	0.86
16	A"	719	719	10.86	0.25	0.75	0.86
17	A"	610	610	10.61	0.14	0.75	0.86
18	A"	466	466	0.09	0.26	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.192
C2	-1.208	-0.060
C3	1.227	-0.022
N4	-0.737	-1.300
C5	0.640	-1.281
H6	-2.269	0.189
H7	2.284	0.237
H8	1.192	-2.221

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7398	1.7259	2.5982	2.5544	2.4809	2.4760	3.6150
C2	1.7398		2.4355	1.3264	2.2151	1.0897	3.5052	3.2296
C3	1.7259	2.4355		2.3429	1.3893	3.5025	1.0885	2.1995
N4	2.5982	1.3264	2.3429		1.3768	2.1363	3.3894	2.1373
C5	2.5544	2.2151	1.3893	1.3768		3.2593	2.2378	1.0901
H6	2.4809	1.0897	3.5025	2.1363	3.2593		4.5538	4.2173
H7	2.4760	3.5052	1.0885	3.3894	2.2378	4.5538		2.6897
H8	3.6150	3.2296	2.1995	2.1373	1.0901	4.2173	2.6897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.195	S1	C2	H6	120.786
S1	C3	C5	109.689	S1	C3	H7	121.567
C2	S1	C3	89.296	C2	N4	C5	110.044
C3	C5	N4	115.776	C3	C5	H8	124.583
N4	C2	H6	124.019	N4	C5	H8	119.640
C5	C3	H7	128.744

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2/daug-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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)