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	hartrees
Energy at 0K	-608.222361
Energy at 298.15K	-608.228443
Nuclear repulsion energy	269.455659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3167	2.23
2	A	3332	3154	0.18
3	A	3185	3015	12.37
4	A	3156	2988	11.67
5	A	3081	2917	19.56
6	A	1621	1534	16.49
7	A	1535	1453	42.73
8	A	1528	1446	34.92
9	A	1528	1446	10.26
10	A	1471	1393	10.94
11	A	1358	1285	12.77
12	A	1270	1203	2.72
13	A	1190	1126	3.56
14	A	1113	1054	9.72
15	A	1055	999	10.29
16	A	941	891	11.92
17	A	860	814	33.72
18	A	843	798	65.23
19	A	796	754	11.71
20	A	783	741	6.74
21	A	668	632	0.03
22	A	651	617	9.32
23	A	556	526	5.69
24	A	481	455	5.21
25	A	338	320	2.65
26	A	236	223	4.61
27	A	121	115	0.52

Atom	x (Å)	y (Å)	z (Å)
H1	1.529	2.068	0.000
C2	-0.972	-0.053	-0.000
C3	0.889	1.202	0.000
H4	-2.885	0.301	0.882
H5	-2.762	-1.231	-0.002
H6	-2.885	0.306	-0.879
C7	-2.457	-0.184	0.000
S8	1.609	-0.454	0.000
N9	-0.408	1.229	-0.000
H10	-0.251	-2.133	-0.000
C11	-0.066	-1.072	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2791	1.0770	4.8355	5.4134	4.8339	4.5782	2.5240	2.1108	4.5627	3.5224
C2	3.2791		2.2441	2.1364	2.1439	2.1363	1.4911	2.6114	1.4001	2.2012	1.3634
C3	1.0770	2.2441		3.9785	4.3879	3.9774	3.6213	1.8065	1.2965	3.5245	2.4668
H4	4.8355	2.1364	3.9785		1.7740	1.7615	1.0939	4.6414	2.7883	3.6933	3.2573
H5	5.4134	2.1439	4.3879	1.7740		1.7740	1.0913	4.4398	3.4055	2.6682	2.7010
H6	4.8339	2.1363	3.9774	1.7615	1.7740		1.0939	4.6419	2.7864	3.6957	3.2587
C7	4.5782	1.4911	3.6213	1.0939	1.0913	1.0939		4.0747	2.4889	2.9435	2.5504
S8	2.5240	2.6114	1.8065	4.6414	4.4398	4.6419	4.0747		2.6265	2.5053	1.7853
N9	2.1108	1.4001	1.2965	2.7883	3.4055	2.7864	2.4889	2.6265		3.3651	2.3260
H10	4.5627	2.2012	3.5245	3.6933	2.6682	3.6957	2.9435	2.5053	3.3651		1.0766
C11	3.5224	1.3634	2.4668	3.2573	2.7010	3.2587	2.5504	1.7853	2.3260	1.0766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.022	H1	C3	N9	125.323
C2	C7	H4	110.537	C2	C7	H5	111.300
C2	C7	H6	110.530	C2	N9	C3	112.591
C2	C11	S8	111.367	C2	C11	H10	128.497
C3	S8	C11	86.752	H4	C7	H5	108.549
H4	C7	H6	107.247	H5	C7	H6	108.555
C7	C2	N9	118.793	C7	C2	C11	126.574
S8	C3	N9	114.656	S8	C11	H10	120.135
N9	C2	C11	114.633

All results from a given calculation for C₄H₅NS (4-Methylthiazole)

using model chemistry: mPW1PW91/6-31G

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	H	0.223
2	C	0.249
3	C	-0.282
4	H	0.197
5	H	0.171
6	H	0.197
7	C	-0.513
8	S	0.436
9	N	-0.341
10	H	0.214
11	C	-0.550

	x	y	z	Total
	-0.209	-1.160	0.000	1.179
CHELPG
AIM
ESP

	x	y	z
x	11.573	-0.336	-0.000
y	-0.336	9.365	0.000
z	-0.000	0.000	4.564

<r²>	183.674
(<r²>)^1/2	13.553

All results from a given calculation for C4H5NS (4-Methylthiazole)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₄H₅NS (4-Methylthiazole)