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	hartrees
Energy at 0K	-568.011857
Energy at 298.15K
HF Energy	-567.291483
Nuclear repulsion energy	205.205684

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'	3355	3135	1.74	106.66	0.21	0.35
2	A'	3325	3106	0.41	92.66	0.30	0.46
3	A'	3313	3096	3.74	96.05	0.43	0.61
4	A'	1523	1423	11.56	4.78	0.44	0.61
5	A'	1440	1346	31.49	15.74	0.27	0.43
6	A'	1395	1303	10.05	4.08	0.48	0.65
7	A'	1298	1213	9.63	3.43	0.53	0.69
8	A'	1183	1106	4.60	5.43	0.63	0.77
9	A'	1096	1024	7.17	9.20	0.23	0.37
10	A'	921	861	8.01	7.68	0.17	0.29
11	A'	907	848	48.04	5.64	0.19	0.32
12	A'	789	737	0.96	5.64	0.73	0.85
13	A'	636	594	0.56	9.12	0.43	0.60
14	A"	877	820	0.17	1.75	0.75	0.86
15	A"	801	748	60.78	0.24	0.75	0.86
16	A"	726	679	8.79	3.32	0.75	0.86
17	A"	612	572	12.04	0.39	0.75	0.86
18	A"	475	444	0.21	0.42	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.182
C2	-1.196	-0.059
C3	1.214	-0.022
N4	-0.733	-1.291
C5	0.637	-1.268
H6	-2.246	0.186
H7	2.261	0.229
H8	1.184	-2.197

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7239	1.7100	2.5789	2.5313	2.4568	2.4531	3.5809
C2	1.7239		2.4109	1.3152	2.1958	1.0780	3.4687	3.1995
C3	1.7100	2.4109		2.3245	1.3730	3.4665	1.0758	2.1758
N4	2.5789	1.3152	2.3245		1.3709	2.1137	3.3575	2.1211
C5	2.5313	2.1958	1.3730	1.3709		3.2289	2.2081	1.0786
H6	2.4568	1.0780	3.4665	2.1137	3.2289		4.5066	4.1767
H7	2.4531	3.4687	1.0758	3.3575	2.2081	4.5066		2.6548
H8	3.5809	3.1995	2.1758	2.1211	1.0786	4.1767	2.6548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.462	S1	C2	H6	120.779
S1	C3	C5	109.893	S1	C3	H7	121.748
C2	S1	C3	89.188	C2	N4	C5	109.651
C3	C5	N4	115.807	C3	C5	H8	124.686
N4	C2	H6	123.760	N4	C5	H8	119.507
C5	C3	H7	128.360

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)