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	hartrees
Energy at 0K	-568.315815
Energy at 298.15K	-568.310973
HF Energy	-567.288193
Nuclear repulsion energy	206.130359

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'	3446	3446	3.74	111.76	0.20	0.33
2	A'	3408	3408	4.64	105.83	0.31	0.47
3	A'	3405	3405	5.28	86.01	0.51	0.68
4	A'	1734	1734	40.93	1.83	0.33	0.49
5	A'	1615	1615	36.96	40.02	0.18	0.31
6	A'	1482	1482	7.59	5.66	0.53	0.69
7	A'	1387	1387	13.81	2.64	0.34	0.51
8	A'	1241	1241	5.72	9.72	0.70	0.83
9	A'	1150	1150	13.58	9.74	0.36	0.53
10	A'	967	967	17.09	0.22	0.20	0.33
11	A'	923	923	42.91	10.86	0.21	0.34
12	A'	811	811	1.68	5.69	0.75	0.86
13	A'	666	666	1.67	8.20	0.36	0.53
14	A"	1036	1036	0.26	1.67	0.75	0.86
15	A"	939	939	26.18	0.26	0.75	0.86
16	A"	825	825	32.53	2.43	0.75	0.86
17	A"	657	657	25.61	0.97	0.75	0.86
18	A"	500	500	0.25	1.31	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.181
C2	-1.192	-0.072
C3	1.220	-0.044
N4	-0.740	-1.263
C5	0.638	-1.254
H6	-2.241	0.165
H7	2.265	0.195
H8	1.161	-2.193

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7293	1.7287	2.5538	2.5177	2.4609	2.4703	3.5684
C2	1.7293		2.4120	1.2742	2.1790	1.0756	3.4674	3.1679
C3	1.7287	2.4120		2.3082	1.3431	3.4674	1.0723	2.1504
N4	2.5538	1.2742	2.3082		1.3783	2.0719	3.3404	2.1160
C5	2.5177	2.1790	1.3431	1.3783		3.2102	2.1791	1.0745
H6	2.4609	1.0756	3.4674	2.0719	3.2102		4.5065	4.1393
H7	2.4703	3.4674	1.0723	3.3404	2.1791	4.5065		2.6318
H8	3.5684	3.1679	2.1504	2.1160	1.0745	4.1393	2.6318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.652	S1	C2	H6	120.866
S1	C3	C5	109.455	S1	C3	H7	121.995
C2	S1	C3	88.457	C2	N4	C5	110.409
C3	C5	N4	116.027	C3	C5	H8	125.251
N4	C2	H6	123.482	N4	C5	H8	118.722
C5	C3	H7	128.550

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)