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	hartrees
Energy at 0K	-568.731784
Energy at 298.15K
HF Energy	-568.731784
Nuclear repulsion energy	205.266706

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'	3304	3153	1.73	112.65	0.22	0.36
2	A'	3265	3115	0.34	106.91	0.28	0.43
3	A'	3255	3107	4.49	104.29	0.45	0.62
4	A'	1566	1495	29.46	0.98	0.09	0.17
5	A'	1484	1416	26.07	29.90	0.26	0.41
6	A'	1381	1318	2.79	2.11	0.71	0.83
7	A'	1275	1217	11.40	2.96	0.52	0.69
8	A'	1173	1120	6.47	7.49	0.67	0.80
9	A'	1084	1035	7.69	10.58	0.30	0.47
10	A'	899	858	1.14	4.16	0.20	0.34
11	A'	886	845	56.12	10.04	0.17	0.29
12	A'	772	737	0.38	5.73	0.74	0.85
13	A'	628	599	1.05	9.78	0.38	0.55
14	A"	913	871	0.07	1.55	0.75	0.86
15	A"	815	778	48.76	0.33	0.75	0.86
16	A"	738	704	18.57	2.91	0.75	0.86
17	A"	623	594	15.59	0.60	0.75	0.86
18	A"	480	458	0.01	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	-0.733	-1.281
C5	0.636	-1.263
H6	-2.253	0.177
H7	2.269	0.223
H8	1.179	-2.201

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7338	1.7196	2.5714	2.5279	2.4678	2.4640	3.5838
C2	1.7338		2.4171	1.2977	2.1887	1.0834	3.4795	3.1929
C3	1.7196	2.4171		2.3184	1.3636	3.4780	1.0804	2.1712
N4	2.5714	1.2977	2.3184		1.3698	2.1063	3.3578	2.1222
C5	2.5279	2.1887	1.3636	1.3698		3.2286	2.2074	1.0836
H6	2.4678	1.0834	3.4780	2.1063	3.2286		4.5225	4.1757
H7	2.4640	3.4795	1.0804	3.3578	2.2074	4.5225		2.6572
H8	3.5838	3.1929	2.1712	2.1222	1.0836	4.1757	2.6572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.283	S1	C2	H6	120.563
S1	C3	C5	109.608	S1	C3	H7	121.599
C2	S1	C3	88.841	C2	N4	C5	110.241
C3	C5	N4	116.027	C3	C5	H8	124.661
N4	C2	H6	124.154	N4	C5	H8	119.312
C5	C3	H7	128.793

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/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	0.283
2	C	-0.120
3	C	-0.364
4	N	-0.370
5	C	0.078
6	H	0.173
7	H	0.174
8	H	0.146

	x	y	z	Total
	0.967	1.093	0.000	1.459
CHELPG
AIM
ESP

	x	y	z
x	8.219	-0.126	0.000
y	-0.126	8.846	0.000
z	0.000	0.000	3.520

<r²>	105.672
(<r²>)^1/2	10.280

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)