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	hartrees
Energy at 0K	-566.138550
Energy at 298.15K
HF Energy	-566.138550
Nuclear repulsion energy	202.358502

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'	3240	3240	2.56	136.00	0.17	0.30
2	A'	3214	3214	2.24	84.09	0.25	0.40
3	A'	3208	3208	2.45	94.25	0.69	0.82
4	A'	1436	1436	6.84	5.63	0.20	0.33
5	A'	1367	1367	10.44	13.86	0.20	0.34
6	A'	1301	1301	23.18	12.80	0.39	0.56
7	A'	1244	1244	6.25	3.43	0.71	0.83
8	A'	1133	1133	6.67	8.95	0.69	0.81
9	A'	1023	1023	1.29	5.92	0.25	0.40
10	A'	872	872	2.32	3.28	0.23	0.37
11	A'	838	838	60.73	7.89	0.26	0.41
12	A'	715	715	1.35	5.70	0.74	0.85
13	A'	600	600	7.56	13.28	0.34	0.50
14	A"	906	906	0.02	1.07	0.75	0.86
15	A"	796	796	75.51	0.35	0.75	0.86
16	A"	740	740	23.82	3.75	0.75	0.86
17	A"	616	616	12.90	1.10	0.75	0.86
18	A"	477	477	0.04	0.63	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.201
C2	-1.222	-0.073
C3	1.227	-0.027
N4	-0.743	-1.303
C5	0.661	-1.281
H6	-2.276	0.177
H7	2.279	0.227
H8	1.208	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7653	1.7358	2.6121	2.5685	2.4958	2.4785	3.6235
C2	1.7653		2.4496	1.3202	2.2372	1.0829	3.5141	3.2398
C3	1.7358	2.4496		2.3474	1.3762	3.5088	1.0824	2.1885
N4	2.6121	1.3202	2.3474		1.4040	2.1304	3.3877	2.1540
C5	2.5685	2.2372	1.3762	1.4040		3.2785	2.2123	1.0827
H6	2.4958	1.0829	3.5088	2.1304	3.2785		4.5553	4.2260
H7	2.4785	3.5141	1.0824	3.3877	2.2123	4.5553		2.6669
H8	3.6235	3.2398	2.1885	2.1540	1.0827	4.2260	2.6669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.914	S1	C2	H6	120.498
S1	C3	C5	110.721	S1	C3	H7	121.409
C2	S1	C3	88.795	C2	N4	C5	110.373
C3	C5	N4	115.197	C3	C5	H8	125.331
N4	C2	H6	124.587	N4	C5	H8	119.472
C5	C3	H7	127.870

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/3-21G*

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	0.387
2	C	-0.179
3	C	-0.474
4	N	-0.458
5	C	0.013
6	H	0.246
7	H	0.235
8	H	0.229

	x	y	z	Total
	0.985	1.113	0.000	1.486
CHELPG
AIM
ESP

	x	y	z
x	7.969	-0.195	0.000
y	-0.195	8.647	0.000
z	0.000	0.000	2.803

<r²>	108.238
(<r²>)^1/2	10.404

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)