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	hartrees
Energy at 0K	-605.129204
Energy at 298.15K	-605.134958
Nuclear repulsion energy	264.954333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3202	1.36
2	A	3192	3175	1.58
3	A	3063	3047	11.90
4	A	3026	3010	14.00
5	A	2981	2965	17.30
6	A	1539	1531	7.36
7	A	1511	1502	6.82
8	A	1481	1473	14.36
9	A	1435	1427	45.22
10	A	1423	1416	14.70
11	A	1254	1247	7.23
12	A	1184	1177	8.22
13	A	1125	1118	5.35
14	A	1080	1074	8.75
15	A	1022	1017	13.54
16	A	850	845	9.09
17	A	800	796	65.10
18	A	788	784	32.12
19	A	746	742	1.92
20	A	723	719	10.71
21	A	632	629	0.16
22	A	548	545	10.28
23	A	498	496	21.90
24	A	454	451	3.12
25	A	316	315	1.53
26	A	223	222	3.80
27	A	114	113	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	-1.532	2.115	0.000
C2	0.982	-0.054	-0.000
C3	-0.878	1.250	-0.000
H4	2.919	0.284	-0.891
H5	2.776	-1.266	0.000
H6	2.919	0.284	0.891
C7	2.489	-0.204	0.000
S8	-1.643	-0.470	0.000
N9	0.423	1.253	0.000
H10	0.266	-2.145	-0.000
C11	0.071	-1.079	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3205	1.0849	4.8949	5.4762	4.8947	4.6417	2.5869	2.1371	4.6235	3.5732
C2	3.3205		2.2710	2.1590	2.1648	2.1589	1.5143	2.6578	1.4218	2.2092	1.3710
C3	1.0849	2.2710		4.0174	4.4357	4.0173	3.6667	1.8824	1.3009	3.5818	2.5141
H4	4.8949	2.1590	4.0174		1.7933	1.7812	1.1031	4.7093	2.8215	3.7052	3.2809
H5	5.4762	2.1648	4.4357	1.7933		1.7933	1.0999	4.4903	3.4466	2.6589	2.7117
H6	4.8947	2.1589	4.0173	1.7812	1.7933		1.1031	4.7092	2.8213	3.7051	3.2808
C7	4.6417	1.5143	3.6667	1.1031	1.0999	1.1031		4.1405	2.5276	2.9502	2.5714
S8	2.5869	2.6578	1.8824	4.7093	4.4903	4.7092	4.1405		2.6908	2.5400	1.8189
N9	2.1371	1.4218	1.3009	2.8215	3.4466	2.8213	2.5276	2.6908		3.4013	2.3585
H10	4.6235	2.2092	3.5818	3.7052	2.6589	3.7051	2.9502	2.5400	3.4013		1.0836
C11	3.5732	1.3710	2.5141	3.2809	2.7117	3.2808	2.5714	1.8189	2.3585	1.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	118.865	H1	C3	N9	126.978
C2	C7	H4	110.154	C2	C7	H5	110.811
C2	C7	H6	110.149	C2	N9	C3	112.971
C2	C11	S8	112.093	C2	C11	H10	127.939
C3	S8	C11	85.552	H4	C7	H5	108.985
H4	C7	H6	107.685	H5	C7	H6	108.988
C7	C2	N9	118.796	C7	C2	C11	125.977
S8	C3	N9	114.157	S8	C11	H10	119.967
N9	C2	C11	115.227

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

using model chemistry: BLYP/3-21G

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	0.226
2	C	0.274
3	C	-0.201
4	H	0.209
5	H	0.186
6	H	0.209
7	C	-0.565
8	S	0.425
9	N	-0.435
10	H	0.208
11	C	-0.535

	x	y	z	Total
	0.438	-0.806	0.000	0.917
CHELPG
AIM
ESP

<r²>	188.959
(<r²>)^1/2	13.746

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

using model chemistry: BLYP/3-21G

States and conformations

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