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	hartrees
Energy at 0K	-562.474749
Energy at 298.15K
HF Energy	-562.474749
Nuclear repulsion energy	201.552215

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'	3550	3550	14.22	66.54	0.18	0.30
2	A'	3515	3515	14.69	49.03	0.61	0.76
3	A'	3500	3500	14.37	49.12	0.36	0.53
4	A'	1659	1659	1.59	7.21	0.27	0.42
5	A'	1570	1570	13.72	10.62	0.22	0.36
6	A'	1436	1436	17.30	7.83	0.42	0.59
7	A'	1331	1331	5.49	6.16	0.59	0.74
8	A'	1197	1197	2.35	12.61	0.71	0.83
9	A'	1097	1097	0.94	4.84	0.29	0.44
10	A'	971	971	21.93	10.73	0.18	0.30
11	A'	968	968	4.54	0.32	0.30	0.47
12	A'	833	833	1.96	3.90	0.73	0.84
13	A'	687	687	0.17	5.99	0.49	0.66
14	A"	977	977	0.17	0.63	0.75	0.86
15	A"	860	860	8.91	1.31	0.75	0.86
16	A"	804	804	16.74	2.33	0.75	0.86
17	A"	616	616	3.87	1.23	0.75	0.86
18	A"	477	477	0.00	0.52	0.75	0.86

Atom	x (Å)	y (Å)
S1	-1.206	0.064
C2	0.000	-1.206
C3	0.095	1.221
N4	1.285	-0.837
C5	1.308	0.601
H6	-0.304	-2.260
H7	-0.099	2.295
H8	2.280	1.107

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7509	1.7410	2.6486	2.5705	2.4920	2.4907	3.6382
C2	1.7509		2.4290	1.3370	2.2309	1.0968	3.5023	3.2478
C3	1.7410	2.4290		2.3777	1.3624	3.5036	1.0911	2.1879
N4	2.6486	1.3370	2.3777		1.4385	2.1330	3.4242	2.1840
C5	2.5705	2.2309	1.3624	1.4385		3.2839	2.2018	1.0956
H6	2.4920	1.0968	3.5036	2.1330	3.2839		4.5592	4.2442
H7	2.4907	3.5023	1.0911	3.4242	2.2018	4.5592		2.6586
H8	3.6382	3.2478	2.1879	2.1840	1.0956	4.2442	2.6586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	117.505	S1	C2	H6	120.373
S1	C3	C5	111.262	S1	C3	H7	121.444
C2	S1	C3	88.153	C2	N4	C5	106.927
C3	C5	N4	116.154	C3	C5	H8	125.425
N4	C2	H6	122.122	N4	C5	H8	118.421
C5	C3	H7	127.294

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/STO-3G

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	0.286
2	C	-0.104
3	C	-0.203
4	N	-0.229
5	C	-0.034
6	H	0.097
7	H	0.096
8	H	0.091

	x	y	z	Total
	-1.927	1.089	0.000	2.214
CHELPG
AIM
ESP

	x	y	z
x	5.058	0.273	0.000
y	0.273	5.124	0.000
z	0.000	0.000	0.954

<r²>	107.312
(<r²>)^1/2	10.359

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)