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	hartrees
Energy at 0K	-607.921420
Energy at 298.15K	-607.927311
Nuclear repulsion energy	271.490765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3161	1.19
2	A	3179	3134	1.28
3	A	3085	3041	11.98
4	A	3053	3009	11.43
5	A	2991	2948	21.17
6	A	1534	1512	26.85
7	A	1465	1444	39.36
8	A	1458	1437	6.76
9	A	1453	1432	14.46
10	A	1389	1369	2.22
11	A	1328	1309	11.39
12	A	1226	1209	1.15
13	A	1136	1120	3.36
14	A	1038	1023	5.10
15	A	992	978	9.97
16	A	927	913	14.23
17	A	871	859	25.59
18	A	805	793	15.62
19	A	771	760	44.22
20	A	693	683	5.21
21	A	654	645	1.86
22	A	629	620	0.20
23	A	544	536	2.18
24	A	477	470	1.31
25	A	325	320	2.33
26	A	226	223	3.62
27	A	118	117	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.565	2.042	0.001
C2	-0.957	-0.035	-0.000
C3	0.907	1.170	0.000
H4	-2.892	0.305	0.888
H5	-2.750	-1.242	-0.001
H6	-2.892	0.305	-0.888
C7	-2.451	-0.182	-0.000
S8	1.579	-0.451	-0.000
N9	-0.400	1.234	-0.000
H10	-0.233	-2.141	0.001
C11	-0.042	-1.068	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2666	1.0921	4.8647	5.4222	4.8645	4.5906	2.4930	2.1241	4.5528	3.5006
C2	3.2666		2.2193	2.1559	2.1616	2.1559	1.5019	2.5693	1.3862	2.2267	1.3799
C3	1.0921	2.2193		3.9956	4.3807	3.9956	3.6201	1.7551	1.3084	3.5019	2.4312
H4	4.8647	2.1559	3.9956		1.7887	1.7751	1.1039	4.6201	2.8038	3.7197	3.2853
H5	5.4222	2.1616	4.3807	1.7887		1.7888	1.1012	4.4006	3.4139	2.6731	2.7139
H6	4.8645	2.1559	3.9956	1.7751	1.7888		1.1039	4.6200	2.8034	3.7205	3.2858
C7	4.5906	1.5019	3.6201	1.1039	1.1012	1.1039		4.0392	2.4927	2.9597	2.5674
S8	2.4930	2.5693	1.7551	4.6201	4.4006	4.6200	4.0392		2.5994	2.4775	1.7342
N9	2.1241	1.3862	1.3084	2.8038	3.4139	2.8034	2.4927	2.5994		3.3796	2.3304
H10	4.5528	2.2267	3.5019	3.7197	2.6731	3.7205	2.9597	2.4775	3.3796		1.0896
C11	3.5006	1.3799	2.4312	3.2853	2.7139	3.2858	2.5674	1.7342	2.3304	1.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.442	H1	C3	N9	124.230
C2	C7	H4	110.730	C2	C7	H5	111.350
C2	C7	H6	110.730	C2	N9	C3	110.858
C2	C11	S8	110.675	C2	C11	H10	128.376
C3	S8	C11	88.334	H4	C7	H5	108.425
H4	C7	H6	107.036	H5	C7	H6	108.428
C7	C2	N9	119.276	C7	C2	C11	125.918
S8	C3	N9	115.328	S8	C11	H10	120.949
N9	C2	C11	114.805

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

using model chemistry: PBEPBE/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	0.191
2	C	0.304
3	C	-0.168
4	H	0.187
5	H	0.167
6	H	0.187
7	C	-0.551
8	S	0.260
9	N	-0.353
10	H	0.184
11	C	-0.407

	x	y	z	Total
	0.009	-1.106	0.000	1.106
CHELPG
AIM
ESP

<r²>	181.207
(<r²>)^1/2	13.461

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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