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	hartrees
Energy at 0K	-569.162012
Energy at 298.15K
HF Energy	-569.162012
Nuclear repulsion energy	205.194217

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'	3251	3138	0.95	133.10	0.20	0.33
2	A'	3217	3105	0.04	111.64	0.27	0.42
3	A'	3207	3096	3.88	104.53	0.47	0.64
4	A'	1515	1462	23.37	5.20	0.06	0.12
5	A'	1421	1372	22.38	37.46	0.16	0.28
6	A'	1355	1307	3.75	3.89	0.59	0.75
7	A'	1261	1217	11.83	3.28	0.19	0.32
8	A'	1152	1112	5.47	4.62	0.56	0.71
9	A'	1064	1027	6.71	15.17	0.12	0.21
10	A'	881	850	0.40	3.29	0.10	0.18
11	A'	867	837	52.44	18.58	0.06	0.11
12	A'	755	728	0.13	3.02	0.74	0.85
13	A'	612	591	0.89	8.94	0.21	0.34
14	A"	910	878	1.06	0.30	0.75	0.86
15	A"	809	781	50.65	0.02	0.75	0.86
16	A"	734	709	19.07	0.10	0.75	0.86
17	A"	615	594	14.53	0.23	0.75	0.86
18	A"	473	456	0.01	0.48	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.201	-0.067
C3	1.219	-0.030
N4	-0.733	-1.280
C5	0.639	-1.264
H6	-2.254	0.177
H7	2.266	0.225
H8	1.177	-2.201

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7336	1.7201	2.5703	2.5290	2.4683	2.4607	3.5832
C2	1.7336		2.4206	1.3005	2.1948	1.0805	3.4798	3.1953
C3	1.7201	2.4206		2.3183	1.3634	3.4792	1.0778	2.1715
N4	2.5703	1.3005	2.3183		1.3719	2.1060	3.3561	2.1204
C5	2.5290	2.1948	1.3634	1.3719		3.2313	2.2059	1.0809
H6	2.4683	1.0805	3.4792	2.1060	3.2313		4.5204	4.1741
H7	2.4607	3.4798	1.0778	3.3561	2.2059	4.5204		2.6597
H8	3.5832	3.1953	2.1715	2.1204	1.0809	4.1741	2.6597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.058	S1	C2	H6	120.822
S1	C3	C5	109.659	S1	C3	H7	121.445
C2	S1	C3	88.992	C2	N4	C5	110.399
C3	C5	N4	115.892	C3	C5	H8	124.942
N4	C2	H6	124.121	N4	C5	H8	119.166
C5	C3	H7	128.897

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.021
2	C	-0.176
3	C	-0.180
4	N	-0.356
5	C	-0.191
6	H	0.315
7	H	0.254
8	H	0.313

	x	y	z	Total
	0.997	1.159	0.000	1.529
CHELPG
AIM
ESP

	x	y	z
x	9.797	-0.031	0.000
y	-0.031	10.507	0.000
z	0.000	0.000	5.903

<r²>	106.071
(<r²>)^1/2	10.299

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)