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	hartrees
Energy at 0K	-569.015534
Energy at 298.15K
HF Energy	-569.015534
Nuclear repulsion energy	205.297976

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'	3311	3150	1.72	112.27	0.22	0.36
2	A'	3271	3113	0.35	106.46	0.28	0.43
3	A'	3263	3104	4.53	103.39	0.46	0.63
4	A'	1568	1492	29.01	1.06	0.09	0.17
5	A'	1484	1412	26.70	30.02	0.26	0.41
6	A'	1384	1317	2.96	2.29	0.70	0.82
7	A'	1279	1217	11.37	2.93	0.51	0.67
8	A'	1175	1118	6.54	7.33	0.69	0.81
9	A'	1087	1034	7.82	10.44	0.30	0.46
10	A'	900	856	0.62	3.54	0.20	0.34
11	A'	887	844	56.65	10.58	0.17	0.29
12	A'	772	735	0.40	5.79	0.74	0.85
13	A'	628	597	1.08	9.78	0.38	0.55
14	A"	916	872	0.07	1.48	0.75	0.86
15	A"	818	779	48.78	0.32	0.75	0.86
16	A"	740	704	19.36	2.75	0.75	0.86
17	A"	623	593	15.72	0.60	0.75	0.86
18	A"	479	456	0.00	0.79	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.198	-0.069
C3	1.218	-0.030
N4	-0.734	-1.281
C5	0.637	-1.263
H6	-2.252	0.177
H7	2.268	0.222
H8	1.178	-2.200

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7336	1.7198	2.5711	2.5277	2.4669	2.4634	3.5825
C2	1.7336		2.4169	1.2973	2.1886	1.0822	3.4781	3.1914
C3	1.7198	2.4169		2.3182	1.3630	3.4766	1.0792	2.1698
N4	2.5711	1.2973	2.3182		1.3702	2.1046	3.3564	2.1212
C5	2.5277	2.1886	1.3630	1.3702		3.2272	2.2055	1.0823
H6	2.4669	1.0822	3.4766	2.1046	3.2272		4.5201	4.1729
H7	2.4634	3.4781	1.0792	3.3564	2.2055	4.5201		2.6551
H8	3.5825	3.1914	2.1698	2.1212	1.0823	4.1729	2.6551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.298	S1	C2	H6	120.584
S1	C3	C5	109.616	S1	C3	H7	121.615
C2	S1	C3	88.830	C2	N4	C5	110.230
C3	C5	N4	116.026	C3	C5	H8	124.688
N4	C2	H6	124.118	N4	C5	H8	119.286
C5	C3	H7	128.769

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/6-31G**

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	0.285
2	C	-0.121
3	C	-0.369
4	N	-0.377
5	C	0.078
6	H	0.177
7	H	0.177
8	H	0.150

	x	y	z	Total
	0.972	1.103	0.000	1.470
CHELPG
AIM
ESP

	x	y	z
x	8.188	-0.122	0.000
y	-0.122	8.826	0.000
z	0.000	0.000	3.520

<r²>	105.602
(<r²>)^1/2	10.276

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)