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	hartrees
Energy at 0K	-568.720449
Energy at 298.15K
HF Energy	-568.488682
Nuclear repulsion energy	204.464119

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'	3315	3315	1.63	113.59	0.22	0.35
2	A'	3280	3280	0.59	102.70	0.29	0.45
3	A'	3271	3271	4.65	102.58	0.46	0.63
4	A'	1539	1539	21.08	2.38	0.17	0.29
5	A'	1455	1455	29.85	25.19	0.26	0.41
6	A'	1378	1378	4.64	3.51	0.58	0.74
7	A'	1286	1286	11.17	3.38	0.51	0.68
8	A'	1170	1170	5.06	7.16	0.73	0.84
9	A'	1083	1083	7.71	9.88	0.27	0.42
10	A'	896	896	1.43	1.97	0.22	0.36
11	A'	880	880	55.58	12.29	0.17	0.29
12	A'	760	760	0.43	5.99	0.74	0.85
13	A'	621	621	1.54	10.53	0.37	0.54
14	A"	896	896	0.12	1.65	0.75	0.86
15	A"	806	806	48.11	0.33	0.75	0.86
16	A"	730	730	13.78	3.24	0.75	0.86
17	A"	614	614	14.71	0.52	0.75	0.86
18	A"	472	472	0.02	0.70	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.190
C2	-1.203	-0.070
C3	1.222	-0.030
N4	-0.736	-1.289
C5	0.640	-1.268
H6	-2.255	0.176
H7	2.270	0.221
H8	1.182	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7418	1.7267	2.5854	2.5400	2.4726	2.4678	3.5932
C2	1.7418		2.4248	1.3049	2.1984	1.0805	3.4848	3.1998
C3	1.7267	2.4248		2.3272	1.3673	3.4828	1.0779	2.1732
N4	2.5854	1.3049	2.3272		1.3767	2.1097	3.3637	2.1251
C5	2.5400	2.1984	1.3673	1.3767		3.2354	2.2074	1.0808
H6	2.4726	1.0805	3.4828	2.1097	3.2354		4.5250	4.1801
H7	2.4678	3.4848	1.0779	3.3637	2.2074	4.5250		2.6573
H8	3.5932	3.1998	2.1732	2.1251	1.0808	4.1801	2.6573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.371	S1	C2	H6	120.536
S1	C3	C5	109.810	S1	C3	H7	121.533
C2	S1	C3	88.707	C2	N4	C5	110.102
C3	C5	N4	116.011	C3	C5	H8	124.763
N4	C2	H6	124.093	N4	C5	H8	119.227
C5	C3	H7	128.658

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/6-31G**

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	0.261
2	C	-0.091
3	C	-0.319
4	N	-0.363
5	C	0.086
6	H	0.151
7	H	0.150
8	H	0.124

	x	y	z	Total
	0.979	1.130	0.000	1.495
CHELPG
AIM
ESP

	x	y	z
x	8.183	-0.129	0.000
y	-0.129	8.838	0.001
z	0.000	0.001	3.472

<r²>	106.535
(<r²>)^1/2	10.322

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)