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	hartrees
Energy at 0K	-568.773155
Energy at 298.15K
HF Energy	-568.773155
Nuclear repulsion energy	204.892996

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'	3286	3286	1.17	127.23	0.19	0.32
2	A'	3248	3248	0.13	115.46	0.24	0.39
3	A'	3243	3243	3.09	95.51	0.51	0.68
4	A'	1548	1548	27.17	3.91	0.03	0.06
5	A'	1466	1466	23.81	44.63	0.17	0.30
6	A'	1365	1365	1.82	2.18	0.75	0.86
7	A'	1253	1253	12.13	2.78	0.21	0.35
8	A'	1160	1160	5.85	6.07	0.37	0.54
9	A'	1069	1069	5.86	14.96	0.13	0.24
10	A'	893	893	0.66	3.74	0.09	0.16
11	A'	882	882	52.95	18.70	0.06	0.11
12	A'	770	770	0.22	2.97	0.73	0.84
13	A'	624	624	0.69	8.56	0.22	0.35
14	A"	923	923	0.95	0.37	0.75	0.86
15	A"	820	820	46.34	0.04	0.75	0.86
16	A"	740	740	25.02	0.14	0.75	0.86
17	A"	625	625	16.20	0.26	0.75	0.86
18	A"	477	477	0.00	0.48	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.202	-0.068
C3	1.221	-0.031
N4	-0.734	-1.281
C5	0.637	-1.267
H6	-2.260	0.180
H7	2.276	0.224
H8	1.180	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7361	1.7237	2.5727	2.5332	2.4741	2.4705	3.5931
C2	1.7361		2.4231	1.2999	2.1945	1.0875	3.4896	3.2022
C3	1.7237	2.4231		2.3201	1.3668	3.4882	1.0850	2.1778
N4	2.5727	1.2999	2.3201		1.3703	2.1128	3.3647	2.1267
C5	2.5332	2.1945	1.3668	1.3703		3.2381	2.2156	1.0874
H6	2.4741	1.0875	3.4882	2.1128	3.2381		4.5366	4.1882
H7	2.4705	3.4896	1.0850	3.3647	2.2156	4.5366		2.6680
H8	3.5931	3.2022	2.1778	2.1267	1.0874	4.1882	2.6680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.106	S1	C2	H6	120.637
S1	C3	C5	109.559	S1	C3	H7	121.510
C2	S1	C3	88.911	C2	N4	C5	110.511
C3	C5	N4	115.913	C3	C5	H8	124.694
N4	C2	H6	124.257	N4	C5	H8	119.393
C5	C3	H7	128.931

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	0.008
2	C	0.091
3	C	0.580
4	N	0.696
5	C	0.860
6	H	-0.682
7	H	-0.756
8	H	-0.797

	x	y	z	Total
	1.000	1.203	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	9.804	-0.048	0.000
y	-0.048	10.481	0.000
z	0.000	0.000	5.966

<r²>	106.425
(<r²>)^1/2	10.316

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)