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	hartrees
Energy at 0K	-569.067697
Energy at 298.15K
HF Energy	-569.067697
Nuclear repulsion energy	204.301123

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	3146	1.56	126.87	0.21	0.35
2	A'	3248	3114	1.01	112.66	0.29	0.46
3	A'	3236	3102	6.29	117.12	0.45	0.62
4	A'	1536	1473	25.19	1.74	0.12	0.22
5	A'	1452	1392	27.71	27.92	0.26	0.41
6	A'	1367	1310	2.92	2.81	0.65	0.79
7	A'	1272	1219	11.47	3.19	0.54	0.70
8	A'	1163	1115	5.57	7.75	0.72	0.84
9	A'	1074	1030	8.17	10.11	0.27	0.43
10	A'	882	846	0.55	4.19	0.20	0.34
11	A'	866	830	56.26	10.54	0.17	0.29
12	A'	752	721	0.34	5.80	0.74	0.85
13	A'	612	587	1.67	10.55	0.36	0.53
14	A"	897	860	0.28	1.61	0.75	0.86
15	A"	803	770	53.17	0.30	0.75	0.86
16	A"	729	699	13.92	3.09	0.75	0.86
17	A"	610	585	13.42	0.55	0.75	0.86
18	A"	470	450	0.01	0.78	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.191
C2	-1.204	-0.072
C3	1.223	-0.030
N4	-0.737	-1.290
C5	0.641	-1.268
H6	-2.258	0.174
H7	2.273	0.226
H8	1.182	-2.206

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7447	1.7283	2.5875	2.5408	2.4764	2.4692	3.5966
C2	1.7447		2.4273	1.3041	2.1981	1.0827	3.4892	3.2010
C3	1.7283	2.4273		2.3295	1.3680	3.4873	1.0803	2.1760
N4	2.5875	1.3041	2.3295		1.3773	2.1113	3.3693	2.1264
C5	2.5408	2.1981	1.3680	1.3773		3.2376	2.2124	1.0831
H6	2.4764	1.0827	3.4873	2.1113	3.2376		4.5312	4.1834
H7	2.4692	3.4892	1.0803	3.3693	2.2124	4.5312		2.6649
H8	3.5966	3.2010	2.1760	2.1264	1.0831	4.1834	2.6649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.380	S1	C2	H6	120.487
S1	C3	C5	109.743	S1	C3	H7	121.350
C2	S1	C3	88.678	C2	N4	C5	110.090
C3	C5	N4	116.109	C3	C5	H8	124.785
N4	C2	H6	124.133	N4	C5	H8	119.106
C5	C3	H7	128.908

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/6-31G**

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	0.271
2	C	-0.112
3	C	-0.353
4	N	-0.372
5	C	0.087
6	H	0.169
7	H	0.168
8	H	0.141

	x	y	z	Total
	0.961	1.028	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	8.350	-0.125	0.000
y	-0.125	8.988	0.000
z	0.000	0.000	3.524

<r²>	106.454
(<r²>)^1/2	10.318

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)