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	hartrees
Energy at 0K	-38.703493
Energy at 298.15K
HF Energy	-38.703493
Nuclear repulsion energy	75.279346

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'	3260	3177	2.54	156.23	0.19	0.32
2	A'	3234	3152	0.23	90.99	0.30	0.46
3	A'	3220	3138	4.38	106.42	0.55	0.71
4	A'	1490	1452	19.31	3.43	0.09	0.17
5	A'	1433	1396	46.68	41.22	0.22	0.37
6	A'	1321	1287	3.58	5.42	0.59	0.75
7	A'	1243	1212	17.83	2.78	0.55	0.71
8	A'	1141	1112	4.81	8.63	0.72	0.84
9	A'	1030	1004	8.20	10.99	0.23	0.37
10	A'	856	834	6.92	1.37	0.31	0.47
11	A'	806	785	53.39	19.50	0.19	0.32
12	A'	672	655	2.22	7.49	0.74	0.85
13	A'	581	566	8.64	18.88	0.30	0.46
14	A"	899	876	0.73	1.55	0.75	0.86
15	A"	793	772	87.50	0.11	0.75	0.86
16	A"	737	718	20.63	1.21	0.75	0.86
17	A"	601	586	16.45	0.93	0.75	0.86
18	A"	446	434	0.20	0.44	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.245
C2	-1.248	-0.102
C3	1.257	-0.058
N4	-0.748	-1.318
C5	0.665	-1.303
H6	-2.304	0.138
H7	2.307	0.197
H8	1.192	-2.249

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8365	1.8101	2.6701	2.6338	2.5557	2.5335	3.6921
C2	1.8365		2.5052	1.3150	2.2592	1.0825	3.5676	3.2507
C3	1.8101	2.5052		2.3678	1.3789	3.5657	1.0807	2.1924
N4	2.6701	1.3150	2.3678		1.4130	2.1313	3.4099	2.1521
C5	2.6338	2.2592	1.3789	1.4130		3.3004	2.2242	1.0829
H6	2.5557	1.0825	3.5657	2.1313	3.3004		4.6108	4.2336
H7	2.5335	3.5676	1.0807	3.4099	2.2242	4.6108		2.6884
H8	3.6921	3.2507	2.1924	2.1521	1.0829	4.2336	2.6884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.818	S1	C2	H6	119.979
S1	C3	C5	110.633	S1	C3	H7	120.311
C2	S1	C3	86.782	C2	N4	C5	111.765
C3	C5	N4	116.002	C3	C5	H8	125.459
N4	C2	H6	125.203	N4	C5	H8	118.540
C5	C3	H7	129.055

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/CEP-121G

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	0.304
2	C	-0.444
3	C	-0.407
4	N	0.115
5	C	-0.157
6	H	0.203
7	H	0.205
8	H	0.180

	x	y	z	Total
	1.090	0.975	0.000	1.462
CHELPG
AIM
ESP

	x	y	z
x	8.969	-0.048	0.000
y	-0.048	9.811	0.000
z	0.000	0.000	3.997

<r²>	81.393
(<r²>)^1/2	9.022

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)