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	hartrees
Energy at 0K	-568.727119
Energy at 298.15K
HF Energy	-568.727119
Nuclear repulsion energy	205.240325

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'	3309	3147	1.51	111.96	0.22	0.36
2	A'	3273	3113	0.46	104.09	0.29	0.45
3	A'	3263	3103	5.28	105.61	0.44	0.61
4	A'	1568	1492	29.67	0.99	0.09	0.17
5	A'	1485	1412	26.31	29.07	0.26	0.41
6	A'	1386	1318	2.92	2.18	0.69	0.82
7	A'	1281	1219	11.61	2.92	0.52	0.68
8	A'	1177	1119	6.50	7.36	0.68	0.81
9	A'	1088	1035	7.79	10.32	0.30	0.46
10	A'	901	857	0.84	3.88	0.20	0.34
11	A'	887	844	56.26	10.20	0.17	0.29
12	A'	773	735	0.38	5.72	0.74	0.85
13	A'	628	597	1.03	9.79	0.38	0.55
14	A"	910	866	0.05	1.51	0.75	0.86
15	A"	814	774	50.70	0.30	0.75	0.86
16	A"	736	700	18.49	2.78	0.75	0.86
17	A"	623	592	15.72	0.59	0.75	0.86
18	A"	479	456	0.02	0.78	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.198	-0.069
C3	1.219	-0.030
N4	-0.733	-1.281
C5	0.636	-1.263
H6	-2.254	0.175
H7	2.270	0.222
H8	1.177	-2.202

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7339	1.7200	2.5719	2.5283	2.4694	2.4651	3.5851
C2	1.7339		2.4169	1.2976	2.1884	1.0839	3.4801	3.1924
C3	1.7200	2.4169		2.3186	1.3636	3.4786	1.0810	2.1727
N4	2.5719	1.2976	2.3186		1.3698	2.1054	3.3585	2.1214
C5	2.5283	2.1884	1.3636	1.3698		3.2282	2.2078	1.0841
H6	2.4694	1.0839	3.4786	2.1054	3.2282		4.5240	4.1745
H7	2.4651	3.4801	1.0810	3.3585	2.2078	4.5240		2.6593
H8	3.5851	3.1924	2.1727	2.1214	1.0841	4.1745	2.6593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.318	S1	C2	H6	120.654
S1	C3	C5	109.610	S1	C3	H7	121.618
C2	S1	C3	88.814	C2	N4	C5	110.220
C3	C5	N4	116.038	C3	C5	H8	124.770
N4	C2	H6	124.028	N4	C5	H8	119.192
C5	C3	H7	128.772

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	0.287
2	C	-0.174
3	C	-0.411
4	N	-0.353
5	C	0.027
6	H	0.216
7	H	0.218
8	H	0.189

	x	y	z	Total
	0.970	1.092	0.000	1.461
CHELPG
AIM
ESP

	x	y	z
x	8.161	-0.118	0.000
y	-0.118	8.813	0.000
z	0.000	0.000	3.487

<r²>	105.696
(<r²>)^1/2	10.281

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)