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	hartrees
Energy at 0K	-569.064366
Energy at 298.15K
HF Energy	-569.064366
Nuclear repulsion energy	206.108924

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'	3282	3140	1.21	120.05	0.19	0.32
2	A'	3241	3100	0.43	123.72	0.21	0.35
3	A'	3238	3098	3.41	72.66	0.67	0.80
4	A'	1557	1489	26.39	4.24	0.04	0.07
5	A'	1457	1394	25.68	43.91	0.16	0.27
6	A'	1378	1318	3.96	3.79	0.63	0.78
7	A'	1276	1220	11.40	3.40	0.15	0.26
8	A'	1164	1114	6.07	4.65	0.56	0.72
9	A'	1080	1033	6.46	14.95	0.13	0.24
10	A'	900	861	3.64	0.55	0.49	0.66
11	A'	885	847	49.92	19.18	0.05	0.09
12	A'	772	738	0.28	3.18	0.74	0.85
13	A'	625	598	0.75	8.36	0.22	0.36
14	A"	941	900	0.35	0.49	0.75	0.86
15	A"	838	802	41.31	0.04	0.75	0.86
16	A"	753	720	28.10	0.16	0.75	0.86
17	A"	628	601	17.17	0.26	0.75	0.86
18	A"	482	461	0.00	0.48	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.177
C2	-1.196	-0.064
C3	1.215	-0.032
N4	-0.732	-1.272
C5	0.637	-1.258
H6	-2.247	0.178
H7	2.262	0.216
H8	1.174	-2.194

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7230	1.7136	2.5553	2.5165	2.4590	2.4576	3.5690
C2	1.7230		2.4111	1.2933	2.1869	1.0793	3.4691	3.1860
C3	1.7136	2.4111		2.3088	1.3561	3.4689	1.0758	2.1627
N4	2.5553	1.2933	2.3088		1.3690	2.0970	3.3436	2.1176
C5	2.5165	2.1869	1.3561	1.3690		3.2218	2.1944	1.0791
H6	2.4590	1.0793	3.4689	2.0970	3.2218		4.5096	4.1631
H7	2.4576	3.4691	1.0758	3.3436	2.1944	4.5096		2.6442
H8	3.5690	3.1860	2.1627	2.1176	1.0791	4.1631	2.6442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.070	S1	C2	H6	120.961
S1	C3	C5	109.574	S1	C3	H7	121.860
C2	S1	C3	89.108	C2	N4	C5	110.422
C3	C5	N4	115.826	C3	C5	H8	124.881
N4	C2	H6	123.969	N4	C5	H8	119.293
C5	C3	H7	128.566

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/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	0.156
2	C	-0.385
3	C	-0.365
4	N	-0.322
5	C	-0.426
6	H	0.455
7	H	0.424
8	H	0.463

	x	y	z	Total
	1.023	1.259	0.000	1.622
CHELPG
AIM
ESP

	x	y	z
x	9.548	-0.038	0.000
y	-0.038	10.290	0.000
z	0.000	0.000	5.938

<r²>	105.263
(<r²>)^1/2	10.260

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)