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	hartrees
Energy at 0K	-569.109018
Energy at 298.15K
HF Energy	-569.109018
Nuclear repulsion energy	206.183623

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'	3281	3281	1.22	119.50	0.20	0.33
2	A'	3240	3240	0.11	111.60	0.24	0.39
3	A'	3234	3234	3.16	90.83	0.49	0.66
4	A'	1545	1545	26.75	4.01	0.04	0.08
5	A'	1451	1451	21.79	41.68	0.17	0.28
6	A'	1373	1373	3.21	2.92	0.70	0.82
7	A'	1268	1268	11.71	3.17	0.17	0.29
8	A'	1164	1164	6.05	5.14	0.45	0.62
9	A'	1076	1076	6.13	15.02	0.13	0.23
10	A'	897	897	0.37	2.39	0.11	0.20
11	A'	886	886	53.03	18.57	0.06	0.11
12	A'	775	775	0.28	2.88	0.73	0.85
13	A'	627	627	0.53	8.15	0.22	0.36
14	A"	930	930	0.58	0.38	0.75	0.86
15	A"	826	826	45.32	0.04	0.75	0.86
16	A"	745	745	24.01	0.14	0.75	0.86
17	A"	628	628	16.43	0.25	0.75	0.86
18	A"	482	482	0.01	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.176
C2	-1.196	-0.064
C3	1.215	-0.030
N4	-0.730	-1.272
C5	0.635	-1.258
H6	-2.247	0.179
H7	2.262	0.221
H8	1.173	-2.194

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7227	1.7119	2.5540	2.5155	2.4584	2.4549	3.5682
C2	1.7227		2.4113	1.2940	2.1854	1.0795	3.4693	3.1857
C3	1.7119	2.4113		2.3079	1.3588	3.4690	1.0762	2.1644
N4	2.5540	1.2940	2.3079		1.3648	2.0995	3.3437	2.1153
C5	2.5155	2.1854	1.3588	1.3648		3.2208	2.1993	1.0796
H6	2.4584	1.0795	3.4690	2.0995	3.2208		4.5093	4.1636
H7	2.4549	3.4693	1.0762	3.3437	2.1993	4.5093		2.6490
H8	3.5682	3.1857	2.1644	2.1153	1.0796	4.1636	2.6490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.952	S1	C2	H6	120.910
S1	C3	C5	109.473	S1	C3	H7	121.727
C2	S1	C3	89.186	C2	N4	C5	110.532
C3	C5	N4	115.857	C3	C5	H8	124.757
N4	C2	H6	124.138	N4	C5	H8	119.386
C5	C3	H7	128.799

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	0.051
2	C	-0.666
3	C	-0.600
4	N	-1.323
5	C	-0.112
6	H	1.114
7	H	0.543
8	H	0.994

	x	y	z	Total
	1.005	1.223	0.000	1.583
CHELPG
AIM
ESP

	x	y	z
x	9.629	-0.052	0.000
y	-0.052	10.316	0.000
z	0.000	0.000	5.868

<r²>	105.210
(<r²>)^1/2	10.257

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)