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	hartrees
Energy at 0K	-569.042960
Energy at 298.15K
HF Energy	-569.042960
Nuclear repulsion energy	202.492365

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'	3177	3165	1.27	134.31	0.24	0.39
2	A'	3140	3128	0.64	119.20	0.30	0.46
3	A'	3130	3118	5.36	123.17	0.47	0.64
4	A'	1461	1456	25.52	1.56	0.08	0.14
5	A'	1379	1374	27.65	27.96	0.24	0.39
6	A'	1302	1297	2.43	3.73	0.57	0.73
7	A'	1219	1214	13.68	3.11	0.45	0.62
8	A'	1117	1113	4.80	5.86	0.74	0.85
9	A'	1030	1026	8.11	10.77	0.22	0.36
10	A'	852	848	5.87	0.76	0.40	0.57
11	A'	819	816	55.59	15.13	0.16	0.27
12	A'	694	691	0.48	5.58	0.75	0.86
13	A'	578	576	4.50	12.44	0.32	0.48
14	A"	858	855	0.74	1.03	0.75	0.86
15	A"	756	753	63.52	0.03	0.75	0.86
16	A"	695	692	12.33	1.28	0.75	0.86
17	A"	594	592	14.66	0.57	0.75	0.86
18	A"	456	454	0.05	0.17	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.206
C2	-1.219	-0.083
C3	1.232	-0.035
N4	-0.738	-1.299
C5	0.647	-1.278
H6	-2.278	0.164
H7	2.285	0.226
H8	1.192	-2.220

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7743	1.7485	2.6116	2.5668	2.5045	2.4862	3.6272
C2	1.7743		2.4511	1.3073	2.2155	1.0876	3.5171	3.2207
C3	1.7485	2.4511		2.3407	1.3736	3.5152	1.0846	2.1855
N4	2.6116	1.3073	2.3407		1.3854	2.1244	3.3855	2.1378
C5	2.5668	2.2155	1.3736	1.3854		3.2612	2.2230	1.0880
H6	2.5045	1.0876	3.5152	2.1244	3.2612		4.5628	4.2095
H7	2.4862	3.5171	1.0846	3.3855	2.2230	4.5628		2.6788
H8	3.6272	3.2207	2.1855	2.1378	1.0880	4.2095	2.6788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.039	S1	C2	H6	120.206
S1	C3	C5	110.017	S1	C3	H7	120.898
C2	S1	C3	88.176	C2	N4	C5	110.696
C3	C5	N4	116.072	C3	C5	H8	124.800
N4	C2	H6	124.755	N4	C5	H8	119.128
C5	C3	H7	129.085

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	S	0.230
2	C	-0.115
3	C	-0.325
4	N	-0.226
5	C	0.049
6	H	0.139
7	H	0.138
8	H	0.110

	x	y	z	Total
	0.890	1.020	0.000	1.354
CHELPG
AIM
ESP

	x	y	z
x	8.966	-0.069	0.000
y	-0.069	9.878	0.000
z	0.000	0.000	3.834

<r²>	108.558
(<r²>)^1/2	10.419

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)