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	hartrees
Energy at 0K	-568.931470
Energy at 298.15K
HF Energy	-568.575425
Nuclear repulsion energy	205.766247

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'	3277	3277	1.09	125.17	0.19	0.32
2	A'	3244	3244	0.12	103.46	0.26	0.41
3	A'	3237	3237	2.71	91.22	0.50	0.67
4	A'	1508	1508	21.85	5.05	0.08	0.14
5	A'	1415	1415	20.08	34.13	0.16	0.28
6	A'	1364	1364	5.15	4.34	0.60	0.75
7	A'	1272	1272	11.07	3.44	0.16	0.28
8	A'	1159	1159	5.97	4.52	0.49	0.65
9	A'	1071	1071	6.56	15.56	0.11	0.20
10	A'	895	895	1.30	1.44	0.18	0.31
11	A'	881	881	50.78	18.97	0.06	0.11
12	A'	767	767	0.15	3.38	0.74	0.85
13	A'	622	622	0.61	8.79	0.23	0.37
14	A"	917	917	0.76	0.33	0.75	0.86
15	A"	814	814	48.24	0.04	0.75	0.86
16	A"	736	736	21.25	0.28	0.75	0.86
17	A"	622	622	15.34	0.21	0.75	0.86
18	A"	480	480	0.03	0.40	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.177
C2	-1.198	-0.062
C3	1.216	-0.027
N4	-0.731	-1.278
C5	0.637	-1.263
H6	-2.248	0.182
H7	2.261	0.226
H8	1.176	-2.197

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7234	1.7113	2.5617	2.5219	2.4586	2.4534	3.5730
C2	1.7234		2.4142	1.3027	2.1931	1.0779	3.4712	3.1926
C3	1.7113	2.4142		2.3143	1.3650	3.4703	1.0753	2.1702
N4	2.5617	1.3027	2.3143		1.3681	2.1051	3.3488	2.1168
C5	2.5219	2.1931	1.3650	1.3681		3.2264	2.2032	1.0781
H6	2.4586	1.0779	3.4703	2.1051	3.2264		4.5095	4.1689
H7	2.4534	3.4712	1.0753	3.3488	2.2032	4.5095		2.6543
H8	3.5730	3.1926	2.1702	2.1168	1.0781	4.1689	2.6543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.964	S1	C2	H6	120.985
S1	C3	C5	109.617	S1	C3	H7	121.706
C2	S1	C3	89.316	C2	N4	C5	110.375
C3	C5	N4	115.728	C3	C5	H8	124.906
N4	C2	H6	124.051	N4	C5	H8	119.366
C5	C3	H7	128.677

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)