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	hartrees
Energy at 0K	-567.288888
Energy at 298.15K
HF Energy	-567.288888
Nuclear repulsion energy	206.311739

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'	3463	3112	3.59	112.21	0.20	0.33
2	A'	3428	3080	1.86	110.84	0.21	0.35
3	A'	3425	3078	8.56	81.66	0.75	0.86
4	A'	1736	1560	39.69	1.67	0.33	0.49
5	A'	1618	1454	36.02	39.78	0.19	0.32
6	A'	1494	1342	7.94	5.85	0.53	0.69
7	A'	1398	1256	13.24	2.73	0.34	0.50
8	A'	1249	1122	5.71	10.00	0.70	0.82
9	A'	1157	1039	13.50	9.75	0.37	0.54
10	A'	971	872	16.02	0.16	0.17	0.29
11	A'	927	833	44.07	11.11	0.22	0.35
12	A'	815	733	1.87	5.79	0.75	0.86
13	A'	670	602	1.55	8.32	0.37	0.54
14	A"	1049	942	0.41	1.86	0.75	0.86
15	A"	947	851	26.75	0.31	0.75	0.86
16	A"	835	750	36.16	2.76	0.75	0.86
17	A"	661	594	25.92	1.06	0.75	0.86
18	A"	503	452	0.30	1.37	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.180
C2	-1.192	-0.071
C3	1.218	-0.044
N4	-0.739	-1.262
C5	0.639	-1.254
H6	-2.238	0.165
H7	2.261	0.193
H8	1.161	-2.190

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7275	1.7268	2.5514	2.5166	2.4577	2.4671	3.5645
C2	1.7275		2.4097	1.2747	2.1798	1.0725	3.4626	3.1666
C3	1.7268	2.4097		2.3048	1.3414	3.4623	1.0696	2.1466
N4	2.5514	1.2747	2.3048		1.3777	2.0696	3.3339	2.1144
C5	2.5166	2.1798	1.3414	1.3777		3.2078	2.1736	1.0717
H6	2.4577	1.0725	3.4623	2.0696	3.2078		4.4991	4.1350
H7	2.4671	3.4626	1.0696	3.3339	2.1736	4.4991		2.6244
H8	3.5645	3.1666	2.1466	2.1144	1.0717	4.1350	2.6244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.572	S1	C2	H6	120.950
S1	C3	C5	109.575	S1	C3	H7	122.055
C2	S1	C3	88.470	C2	N4	C5	110.479
C3	C5	N4	115.904	C3	C5	H8	125.269
N4	C2	H6	123.478	N4	C5	H8	118.827
C5	C3	H7	128.371

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/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	0.273
2	C	-0.126
3	C	-0.445
4	N	-0.438
5	C	0.040
6	H	0.236
7	H	0.244
8	H	0.216

	x	y	z	Total
	0.967	1.067	0.000	1.440
CHELPG
AIM
ESP

	x	y	z
x	7.649	-0.072	0.000
y	-0.072	8.437	0.000
z	0.000	0.000	3.440

<r²>	105.260
(<r²>)^1/2	10.260

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)