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	hartrees
Energy at 0K	-562.239657
Energy at 298.15K
HF Energy	-562.239657
Nuclear repulsion energy	201.869464

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'	3555	3139	14.33	67.39	0.18	0.31
2	A'	3519	3108	13.74	49.94	0.59	0.74
3	A'	3508	3098	14.90	48.05	0.37	0.54
4	A'	1650	1457	1.68	7.16	0.30	0.46
5	A'	1568	1384	13.77	10.49	0.24	0.39
6	A'	1433	1265	15.68	6.80	0.45	0.62
7	A'	1327	1172	5.17	5.99	0.61	0.76
8	A'	1196	1056	2.72	11.98	0.73	0.84
9	A'	1105	976	0.70	5.50	0.24	0.39
10	A'	973	859	17.11	11.36	0.17	0.29
11	A'	959	847	9.19	0.27	0.69	0.81
12	A'	832	735	1.78	3.92	0.73	0.85
13	A'	687	607	0.20	6.22	0.47	0.64
14	A"	967	854	0.10	0.67	0.75	0.86
15	A"	852	752	11.10	1.08	0.75	0.86
16	A"	800	707	16.70	2.19	0.75	0.86
17	A"	621	548	3.67	1.12	0.75	0.86
18	A"	482	426	0.03	0.50	0.75	0.86

Atom	x (Å)	y (Å)
S1	-1.204	0.064
C2	0.000	-1.204
C3	0.093	1.220
N4	1.284	-0.834
C5	1.307	0.597
H6	-0.306	-2.256
H7	-0.104	2.292
H8	2.278	1.104

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7482	1.7374	2.6452	2.5664	2.4875	2.4852	3.6333
C2	1.7482		2.4253	1.3367	2.2250	1.0960	3.4977	3.2422
C3	1.7374	2.4253		2.3739	1.3636	3.4986	1.0906	2.1872
N4	2.6452	1.3367	2.3739		1.4311	2.1339	3.4205	2.1773
C5	2.5664	2.2250	1.3636	1.4311		3.2776	2.2051	1.0951
H6	2.4875	1.0960	3.4986	2.1339	3.2776		4.5529	4.2385
H7	2.4852	3.4977	1.0906	3.4205	2.2051	4.5529		2.6613
H8	3.6333	3.2422	2.1872	2.1773	1.0951	4.2385	2.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	117.450	S1	C2	H6	120.247
S1	C3	C5	111.136	S1	C3	H7	121.289
C2	S1	C3	88.181	C2	N4	C5	106.957
C3	C5	N4	116.276	C3	C5	H8	125.279
N4	C2	H6	122.303	N4	C5	H8	118.445
C5	C3	H7	127.575

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/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	-0.109
3	C	-0.206
4	N	-0.226
5	C	-0.040
6	H	0.101
7	H	0.100
8	H	0.094

	x	y	z	Total
	-1.946	1.083	0.000	2.227
CHELPG
AIM
ESP

	x	y	z
x	5.026	0.270	0.000
y	0.270	5.114	0.000
z	0.000	0.000	0.959

<r²>	107.001
(<r²>)^1/2	10.344

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)