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	hartrees
Energy at 0K	-568.853453
Energy at 298.15K
HF Energy	-568.853453
Nuclear repulsion energy	198.875177

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'	3268	3268	1.97	162.25	0.21	0.35
2	A'	3255	3255	0.93	72.90	0.33	0.50
3	A'	3221	3221	4.69	116.00	0.46	0.63
4	A'	1492	1492	16.90	2.66	0.13	0.23
5	A'	1440	1440	43.72	30.42	0.27	0.43
6	A'	1315	1315	4.02	3.81	0.58	0.73
7	A'	1234	1234	14.53	3.16	0.69	0.82
8	A'	1142	1142	3.72	8.64	0.74	0.85
9	A'	1031	1031	4.70	7.31	0.27	0.43
10	A'	852	852	9.67	1.54	0.34	0.51
11	A'	792	792	50.15	14.09	0.23	0.37
12	A'	648	648	2.24	7.08	0.65	0.79
13	A'	552	552	16.48	17.29	0.31	0.48
14	A"	884	884	0.06	1.32	0.75	0.86
15	A"	771	771	82.09	0.22	0.75	0.86
16	A"	726	726	12.25	3.23	0.75	0.86
17	A"	599	599	14.48	0.65	0.75	0.86
18	A"	448	448	0.27	0.64	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.245
C2	-1.249	-0.112
C3	1.249	-0.058
N4	-0.740	-1.316
C5	0.663	-1.298
H6	-2.303	0.133
H7	2.299	0.203
H8	1.197	-2.241

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8438	1.8050	2.6662	2.6278	2.5573	2.5248	3.6858
C2	1.8438		2.4986	1.3080	2.2501	1.0819	3.5621	3.2429
C3	1.8050	2.4986		2.3540	1.3715	3.5571	1.0819	2.1839
N4	2.6662	1.3080	2.3540		1.4033	2.1314	3.3977	2.1462
C5	2.6278	2.2501	1.3715	1.4033		3.2929	2.2197	1.0838
H6	2.5573	1.0819	3.5571	2.1314	3.2929		4.6027	4.2288
H7	2.5248	3.5621	1.0819	3.3977	2.2197	4.6027		2.6806
H8	3.6858	3.2429	2.1839	2.1462	1.0838	4.2288	2.6806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.474	S1	C2	H6	119.579
S1	C3	C5	110.903	S1	C3	H7	119.889
C2	S1	C3	86.430	C2	N4	C5	112.129
C3	C5	N4	116.064	C3	C5	H8	125.202
N4	C2	H6	125.947	N4	C5	H8	118.733
C5	C3	H7	129.208

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/6-31G

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	0.386
2	C	-0.238
3	C	-0.464
4	N	-0.307
5	C	0.066
6	H	0.196
7	H	0.188
8	H	0.173

	x	y	z	Total
	1.010	0.767	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	8.468	-0.072	0.000
y	-0.072	9.322	0.000
z	0.000	0.000	3.153

<r²>	111.663
(<r²>)^1/2	10.567

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)