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	hartrees
Energy at 0K	-569.014748
Energy at 298.15K
HF Energy	-569.014748
Nuclear repulsion energy	201.824732

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'	3182	3176	0.79	146.83	0.20	0.33
2	A'	3150	3144	0.04	116.77	0.28	0.44
3	A'	3140	3134	3.42	115.38	0.46	0.63
4	A'	1457	1454	23.44	4.84	0.05	0.09
5	A'	1380	1378	25.70	40.39	0.18	0.31
6	A'	1298	1295	1.09	2.91	0.66	0.79
7	A'	1210	1207	12.71	3.25	0.26	0.41
8	A'	1110	1108	4.72	5.12	0.54	0.71
9	A'	1022	1020	6.82	15.14	0.13	0.23
10	A'	849	847	5.16	0.95	0.54	0.70
11	A'	821	819	49.23	22.22	0.06	0.11
12	A'	699	698	0.48	3.81	0.75	0.86
13	A'	581	580	3.28	12.11	0.19	0.32
14	A"	860	859	1.91	0.22	0.75	0.86
15	A"	761	760	53.02	0.01	0.75	0.86
16	A"	692	691	15.55	0.04	0.75	0.86
17	A"	598	597	15.17	0.16	0.75	0.86
18	A"	455	454	0.00	0.37	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.209
C2	-1.222	-0.080
C3	1.237	-0.035
N4	-0.740	-1.302
C5	0.648	-1.283
H6	-2.288	0.167
H7	2.298	0.226
H8	1.195	-2.232

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7765	1.7538	2.6176	2.5751	2.5143	2.4990	3.6423
C2	1.7765		2.4597	1.3136	2.2240	1.0945	3.5334	3.2363
C3	1.7538	2.4597		2.3480	1.3806	3.5311	1.0925	2.1976
N4	2.6176	1.3136	2.3480		1.3880	2.1349	3.4003	2.1467
C5	2.5751	2.2240	1.3806	1.3880		3.2754	2.2361	1.0949
H6	2.5143	1.0945	3.5311	2.1349	3.2754		4.5866	4.2298
H7	2.4990	3.5334	1.0925	3.4003	2.2361	4.5866		2.6940
H8	3.6423	3.2363	2.1976	2.1467	1.0949	4.2298	2.6940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.966	S1	C2	H6	120.399
S1	C3	C5	109.911	S1	C3	H7	121.031
C2	S1	C3	88.325	C2	N4	C5	110.784
C3	C5	N4	116.014	C3	C5	H8	124.784
N4	C2	H6	124.635	N4	C5	H8	119.202
C5	C3	H7	129.058

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: BLYP/aug-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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Number	Element	Mulliken
1	S	0.288
2	C	0.156
3	C	0.790
4	N	-0.059
5	C	0.490
6	H	-0.479
7	H	-0.650
8	H	-0.535

	x	y	z	Total
	0.975	1.164	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	10.364	0.017	0.000
y	0.017	11.143	0.000
z	0.000	0.000	6.179

<r²>	109.401
(<r²>)^1/2	10.459

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)