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	hartrees
Energy at 0K	-568.072441
Energy at 298.15K
HF Energy	-567.331015
Nuclear repulsion energy	203.309267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3290	1.39
2	A'	3256	3256	0.65
3	A'	3254	3254	2.54
4	A'	1558	1558	20.76
5	A'	1461	1461	34.61
6	A'	1366	1366	3.94
7	A'	1269	1269	11.60
8	A'	1151	1151	3.44
9	A'	1069	1069	6.02
10	A'	897	897	13.74
11	A'	878	878	39.60
12	A'	767	767	0.68
13	A'	621	621	1.00
14	A"	919	919	0.26
15	A"	827	827	40.58
16	A"	748	748	27.05
17	A"	609	609	14.41
18	A"	461	461	0.01

Atom	x (Å)	y (Å)
S1	0.000	1.196
C2	-1.206	-0.068
C3	1.229	-0.033
N4	-0.745	-1.292
C5	0.645	-1.277
H6	-2.268	0.178
H7	2.288	0.218
H8	1.187	-2.223

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7468	1.7386	2.5977	2.5566	2.4861	2.4884	3.6195
C2	1.7468		2.4349	1.3084	2.2111	1.0904	3.5051	3.2206
C3	1.7386	2.4349		2.3412	1.3742	3.5034	1.0882	2.1897
N4	2.5977	1.3084	2.3412		1.3902	2.1169	3.3879	2.1449
C5	2.5566	2.2111	1.3742	1.3902		3.2565	2.2212	1.0899
H6	2.4861	1.0904	3.5034	2.1169	3.2565		4.5560	4.2077
H7	2.4884	3.5051	1.0882	3.3879	2.2212	4.5560		2.6769
H8	3.6195	3.2206	2.1897	2.1449	1.0899	4.2077	2.6769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.739	S1	C2	H6	120.623
S1	C3	C5	109.874	S1	C3	H7	121.643
C2	S1	C3	88.629	C2	N4	C5	110.005
C3	C5	N4	115.753	C3	C5	H8	125.008
N4	C2	H6	123.638	N4	C5	H8	119.239
C5	C3	H7	128.483

All results from a given calculation for C₃H₃NS (Thiazole)

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

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)