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	hartrees
Energy at 0K	-562.085179
Energy at 298.15K
HF Energy	-561.983627
Nuclear repulsion energy	200.534637

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'	3542	3542	9.10	68.75	0.17	0.29
2	A'	3511	3511	10.31	50.07	0.64	0.78
3	A'	3496	3496	8.82	51.07	0.37	0.53
4	A'	1614	1614	0.68	8.17	0.31	0.47
5	A'	1534	1534	10.52	6.40	0.23	0.37
6	A'	1412	1412	18.84	8.23	0.40	0.57
7	A'	1323	1323	5.72	6.34	0.55	0.71
8	A'	1191	1191	1.98	12.17	0.70	0.83
9	A'	1077	1077	0.84	4.19	0.25	0.39
10	A'	954	954	20.55	11.07	0.18	0.30
11	A'	949	949	4.94	0.46	0.13	0.23
12	A'	817	817	1.79	4.15	0.73	0.85
13	A'	676	676	0.27	6.41	0.46	0.63
14	A"	960	960	0.11	0.63	0.75	0.86
15	A"	845	845	8.46	1.43	0.75	0.86
16	A"	795	795	14.02	2.39	0.75	0.86
17	A"	609	609	3.38	1.05	0.75	0.86
18	A"	473	473	0.02	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	-1.213	0.065
C2	0.000	-1.211
C3	0.095	1.226
N4	1.295	-0.842
C5	1.315	0.603
H6	-0.305	-2.266
H7	-0.099	2.302
H8	2.287	1.110

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7603	1.7492	2.6664	2.5846	2.5013	2.4987	3.6530
C2	1.7603		2.4392	1.3462	2.2406	1.0981	3.5140	3.2587
C3	1.7492	2.4392		2.3911	1.3701	3.5151	1.0927	2.1956
N4	2.6664	1.3462	2.3911		1.4452	2.1414	3.4388	2.1899
C5	2.5846	2.2406	1.3701	1.4452		3.2947	2.2103	1.0966
H6	2.5013	1.0981	3.5151	2.1414	3.2947		4.5721	4.2563
H7	2.4987	3.5140	1.0927	3.4388	2.2103	4.5721		2.6677
H8	3.6530	3.2587	2.1956	2.1899	1.0966	4.2563	2.6677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	117.643	S1	C2	H6	120.328
S1	C3	C5	111.326	S1	C3	H7	121.372
C2	S1	C3	88.059	C2	N4	C5	106.719
C3	C5	N4	116.252	C3	C5	H8	125.406
N4	C2	H6	122.029	N4	C5	H8	118.342
C5	C3	H7	127.301

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)