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	hartrees
Energy at 0K	-567.348977
Energy at 298.15K
HF Energy	-567.348977
Nuclear repulsion energy	206.449784

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'	3416	3103	3.25	112.08	0.22	0.35
2	A'	3379	3069	5.35	99.22	0.40	0.57
3	A'	3371	3063	2.86	88.39	0.40	0.57
4	A'	1717	1560	39.91	2.36	0.31	0.48
5	A'	1593	1447	37.27	43.62	0.15	0.27
6	A'	1476	1341	8.23	6.60	0.53	0.69
7	A'	1382	1255	14.53	2.64	0.22	0.36
8	A'	1234	1121	6.76	8.58	0.67	0.80
9	A'	1146	1041	13.87	11.43	0.34	0.51
10	A'	965	877	15.82	0.27	0.06	0.12
11	A'	920	835	48.05	11.25	0.21	0.34
12	A'	808	734	1.30	5.27	0.75	0.86
13	A'	666	605	1.92	8.02	0.38	0.55
14	A"	1043	948	0.01	1.58	0.75	0.86
15	A"	939	853	30.65	0.00	0.75	0.86
16	A"	825	749	41.10	0.69	0.75	0.86
17	A"	659	599	28.63	1.15	0.75	0.86
18	A"	501	455	0.29	0.53	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.179
C2	-1.191	-0.071
C3	1.217	-0.045
N4	-0.738	-1.260
C5	0.638	-1.254
H6	-2.238	0.167
H7	2.260	0.194
H8	1.161	-2.190

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7265	1.7260	2.5482	2.5153	2.4563	2.4654	3.5633
C2	1.7265		2.4087	1.2728	2.1789	1.0734	3.4613	3.1661
C3	1.7260	2.4087		2.3023	1.3408	3.4618	1.0695	2.1459
N4	2.5482	1.2728	2.3023		1.3764	2.0701	3.3319	2.1145
C5	2.5153	2.1789	1.3408	1.3764		3.2081	2.1738	1.0720
H6	2.4563	1.0734	3.4618	2.0701	3.2081		4.4981	4.1361
H7	2.4654	3.4613	1.0695	3.3319	2.1738	4.4981		2.6246
H8	3.5633	3.1661	2.1459	2.1145	1.0720	4.1361	2.6246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.513	S1	C2	H6	120.851
S1	C3	C5	109.562	S1	C3	H7	121.978
C2	S1	C3	88.481	C2	N4	C5	110.605
C3	C5	N4	115.838	C3	C5	H8	125.229
N4	C2	H6	123.635	N4	C5	H8	118.933
C5	C3	H7	128.460

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/6-311G**

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	0.225
2	C	-0.025
3	C	-0.353
4	N	-0.351
5	C	0.097
6	H	0.140
7	H	0.146
8	H	0.120

	x	y	z	Total
	0.926	1.059	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	7.885	-0.054	0.000
y	-0.054	8.860	0.000
z	0.000	0.000	3.711

<r²>	105.329
(<r²>)^1/2	10.263

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)