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	hartrees
Energy at 0K	-38.781253
Energy at 298.15K
HF Energy	-38.781253
Nuclear repulsion energy	76.338606

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'	3259	3147	2.06	105.44	0.28	0.44
2	A'	3226	3115	0.52	104.88	0.28	0.43
3	A'	3214	3104	7.73	83.94	0.54	0.70
4	A'	1527	1475	26.71	3.66	0.09	0.17
5	A'	1437	1388	29.59	33.11	0.19	0.32
6	A'	1345	1299	2.70	4.38	0.71	0.83
7	A'	1249	1206	13.82	2.05	0.35	0.52
8	A'	1146	1107	8.95	6.41	0.73	0.84
9	A'	1056	1020	8.95	10.57	0.26	0.41
10	A'	872	842	1.77	1.33	0.39	0.57
11	A'	856	826	52.34	17.10	0.18	0.31
12	A'	742	717	0.20	7.76	0.71	0.83
13	A'	605	584	1.59	12.39	0.41	0.58
14	A"	896	865	0.94	2.96	0.75	0.86
15	A"	807	779	74.94	0.58	0.75	0.86
16	A"	731	706	31.32	3.57	0.75	0.86
17	A"	605	585	14.63	2.86	0.75	0.86
18	A"	460	444	0.12	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.204
C2	-1.214	-0.075
C3	1.239	-0.027
N4	-0.745	-1.303
C5	0.643	-1.285
H6	-2.279	0.172
H7	2.298	0.227
H8	1.188	-2.232

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7641	1.7468	2.6152	2.5708	2.5016	2.4975	3.6357
C2	1.7641		2.4536	1.3139	2.2158	1.0928	3.5251	3.2279
C3	1.7468	2.4536		2.3584	1.3922	3.5232	1.0889	2.2054
N4	2.6152	1.3139	2.3584		1.3873	2.1277	3.4052	2.1443
C5	2.5708	2.2158	1.3922	1.3873		3.2642	2.2416	1.0927
H6	2.5016	1.0928	3.5232	2.1277	3.2642		4.5770	4.2183
H7	2.4975	3.5251	1.0889	3.4052	2.2416	4.5770		2.6972
H8	3.6357	3.2279	2.2054	2.1443	1.0927	4.2183	2.6972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.572	S1	C2	H6	120.414
S1	C3	C5	109.455	S1	C3	H7	121.724
C2	S1	C3	88.669	C2	N4	C5	110.204
C3	C5	N4	116.100	C3	C5	H8	124.693
N4	C2	H6	124.014	N4	C5	H8	119.207
C5	C3	H7	128.821

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/CEP-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	-0.010
2	C	-0.447
3	C	-0.163
4	N	0.237
5	C	-0.503
6	H	0.284
7	H	0.326
8	H	0.277

	x	y	z	Total
	1.010	1.171	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	8.527	0.038	0.000
y	0.038	9.441	0.000
z	0.000	0.000	3.630

<r²>	78.832
(<r²>)^1/2	8.879

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)