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	hartrees
Energy at 0K	-568.917839
Energy at 298.15K
HF Energy	-568.917839
Nuclear repulsion energy	201.499720

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'	3354	3199	1.94	136.95	0.20	0.33
2	A'	3335	3181	0.55	77.74	0.31	0.47
3	A'	3311	3158	2.39	101.26	0.48	0.65
4	A'	1564	1492	20.31	2.23	0.10	0.19
5	A'	1509	1439	45.97	31.84	0.27	0.42
6	A'	1363	1300	3.92	3.61	0.56	0.72
7	A'	1276	1217	13.90	2.83	0.61	0.76
8	A'	1175	1121	5.08	8.36	0.75	0.86
9	A'	1073	1023	6.45	7.99	0.30	0.47
10	A'	880	839	4.26	1.90	0.29	0.44
11	A'	836	798	57.61	14.13	0.21	0.35
12	A'	704	672	2.80	6.78	0.75	0.86
13	A'	603	575	8.00	15.52	0.33	0.50
14	A"	951	907	0.17	1.29	0.75	0.86
15	A"	832	794	66.53	0.37	0.75	0.86
16	A"	777	741	31.83	2.96	0.75	0.86
17	A"	625	596	17.88	0.80	0.75	0.86
18	A"	466	445	0.47	0.73	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.224
C2	-1.229	-0.096
C3	1.236	-0.057
N4	-0.736	-1.295
C5	0.654	-1.285
H6	-2.277	0.146
H7	2.281	0.195
H8	1.182	-2.224

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8037	1.7799	2.6246	2.5925	2.5195	2.5021	3.6447
C2	1.8037		2.4647	1.2962	2.2268	1.0758	3.5219	3.2154
C3	1.7799	2.4647		2.3282	1.3580	3.5185	1.0754	2.1671
N4	2.6246	1.2962	2.3282		1.3907	2.1096	3.3652	2.1313
C5	2.5925	2.2268	1.3580	1.3907		3.2618	2.1990	1.0772
H6	2.5195	1.0758	3.5185	2.1096	3.2618		4.5583	4.1929
H7	2.5021	3.5219	1.0754	3.3652	2.1990	4.5583		2.6568
H8	3.6447	3.2154	2.1671	2.1313	1.0772	4.1929	2.6568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.715	S1	C2	H6	119.949
S1	C3	C5	110.702	S1	C3	H7	120.377
C2	S1	C3	86.907	C2	N4	C5	111.900
C3	C5	N4	115.775	C3	C5	H8	125.327
N4	C2	H6	125.335	N4	C5	H8	118.898
C5	C3	H7	128.921

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/6-31G

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	0.444
2	C	-0.286
3	C	-0.529
4	N	-0.319
5	C	0.061
6	H	0.219
7	H	0.214
8	H	0.196

	x	y	z	Total
	1.084	0.899	0.000	1.408
CHELPG
AIM
ESP

	x	y	z
x	8.089	-0.097	0.000
y	-0.097	8.888	0.000
z	0.000	0.000	3.125

<r²>	109.356
(<r²>)^1/2	10.457

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)