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	hartrees
Energy at 0K	-568.846460
Energy at 298.15K
HF Energy	-568.547198
Nuclear repulsion energy	204.748225

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'	3281	3281	1.29	121.36	0.23	0.37
2	A'	3245	3245	0.14	113.31	0.26	0.41
3	A'	3240	3240	4.13	97.22	0.55	0.71
4	A'	1518	1518	22.70	2.23	0.09	0.16
5	A'	1431	1431	29.34	26.68	0.24	0.39
6	A'	1362	1362	5.00	4.37	0.55	0.71
7	A'	1271	1271	12.18	2.92	0.36	0.52
8	A'	1160	1160	6.16	5.33	0.70	0.82
9	A'	1074	1074	8.15	11.39	0.22	0.36
10	A'	894	894	1.87	1.29	0.27	0.42
11	A'	876	876	58.08	14.44	0.15	0.27
12	A'	756	756	0.10	5.60	0.73	0.84
13	A'	620	620	1.39	10.12	0.37	0.54
14	A"	895	895	0.60	0.85	0.75	0.86
15	A"	799	799	58.41	0.03	0.75	0.86
16	A"	725	725	18.40	0.84	0.75	0.86
17	A"	614	614	17.70	0.57	0.75	0.86
18	A"	471	471	0.09	0.19	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.188
C2	-1.201	-0.070
C3	1.220	-0.031
N4	-0.735	-1.286
C5	0.639	-1.268
H6	-2.253	0.177
H7	2.267	0.224
H8	1.180	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7391	1.7242	2.5805	2.5376	2.4700	2.4636	3.5907
C2	1.7391		2.4211	1.3023	2.1958	1.0808	3.4805	3.1971
C3	1.7242	2.4211		2.3226	1.3665	3.4793	1.0778	2.1730
N4	2.5805	1.3023	2.3226		1.3740	2.1083	3.3599	2.1232
C5	2.5376	2.1958	1.3665	1.3740		3.2331	2.2078	1.0807
H6	2.4700	1.0808	3.4793	2.1083	3.2331		4.5208	4.1776
H7	2.4636	3.4805	1.0778	3.3599	2.2078	4.5208		2.6594
H8	3.5907	3.1971	2.1730	2.1232	1.0807	4.1776	2.6594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.337	S1	C2	H6	120.505
S1	C3	C5	109.838	S1	C3	H7	121.372
C2	S1	C3	88.702	C2	N4	C5	110.235
C3	C5	N4	115.889	C3	C5	H8	124.831
N4	C2	H6	124.159	N4	C5	H8	119.279
C5	C3	H7	128.791

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)