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	hartrees
Energy at 0K	-568.759670
Energy at 298.15K
HF Energy	-568.759670
Nuclear repulsion energy	204.890049

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'	3288	3163	1.71	125.38	0.20	0.34
2	A'	3246	3122	0.50	126.99	0.22	0.37
3	A'	3242	3119	3.17	93.03	0.60	0.75
4	A'	1558	1499	27.79	1.07	0.08	0.15
5	A'	1478	1421	23.91	32.22	0.23	0.38
6	A'	1365	1313	2.31	2.19	0.74	0.85
7	A'	1248	1200	12.84	2.04	0.49	0.65
8	A'	1160	1116	6.04	7.08	0.59	0.74
9	A'	1066	1025	6.84	11.40	0.28	0.44
10	A'	891	857	3.52	5.52	0.20	0.33
11	A'	881	848	50.67	7.97	0.17	0.28
12	A'	771	742	0.35	5.32	0.73	0.85
13	A'	625	601	0.88	9.64	0.37	0.54
14	A"	911	876	0.33	1.26	0.75	0.86
15	A"	808	777	45.41	0.19	0.75	0.86
16	A"	732	704	18.84	1.89	0.75	0.86
17	A"	623	599	15.44	0.84	0.75	0.86
18	A"	478	460	0.02	0.30	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.186
C2	-1.199	-0.070
C3	1.221	-0.030
N4	-0.734	-1.283
C5	0.635	-1.265
H6	-2.261	0.178
H7	2.278	0.224
H8	1.181	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7362	1.7231	2.5764	2.5320	2.4758	2.4726	3.5942
C2	1.7362		2.4197	1.2993	2.1890	1.0909	3.4890	3.1998
C3	1.7231	2.4197		2.3222	1.3665	3.4879	1.0874	2.1787
N4	2.5764	1.2993	2.3222		1.3698	2.1132	3.3684	2.1275
C5	2.5320	2.1890	1.3665	1.3698		3.2358	2.2171	1.0902
H6	2.4758	1.0909	3.4879	2.1132	3.2358		4.5392	4.1887
H7	2.4726	3.4890	1.0874	3.3684	2.2171	4.5392		2.6683
H8	3.5942	3.1998	2.1787	2.1275	1.0902	4.1887	2.6683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.395	S1	C2	H6	120.543
S1	C3	C5	109.538	S1	C3	H7	121.574
C2	S1	C3	88.766	C2	N4	C5	110.167
C3	C5	N4	116.133	C3	C5	H8	124.577
N4	C2	H6	124.061	N4	C5	H8	119.290
C5	C3	H7	128.888

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/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	0.138
2	C	-0.022
3	C	-0.185
4	N	-0.190
5	C	0.116
6	H	0.063
7	H	0.050
8	H	0.030

	x	y	z	Total
	0.882	1.100	0.000	1.410
CHELPG
AIM
ESP

	x	y	z
x	8.505	-0.187	0.000
y	-0.187	8.917	0.000
z	0.000	0.000	3.408

<r²>	106.068
(<r²>)^1/2	10.299

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)