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	hartrees
Energy at 0K	-608.237936
Energy at 298.15K	-608.244022
HF Energy	-608.237936
Nuclear repulsion energy	273.844754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3121	2.88
2	A	3273	3100	0.51
3	A	3183	3014	11.23
4	A	3154	2987	8.56
5	A	3086	2923	14.82
6	A	1634	1547	32.84
7	A	1538	1457	50.15
8	A	1516	1435	6.89
9	A	1509	1429	6.20
10	A	1441	1365	4.50
11	A	1381	1308	17.03
12	A	1274	1207	2.04
13	A	1178	1116	4.54
14	A	1078	1021	4.85
15	A	1030	975	8.32
16	A	968	917	15.43
17	A	912	864	28.94
18	A	858	812	17.17
19	A	855	809	37.48
20	A	769	729	11.23
21	A	688	651	1.64
22	A	657	622	0.49
23	A	566	536	2.19
24	A	495	469	2.36
25	A	335	317	2.32
26	A	237	224	3.94
27	A	104	99	0.54

Atom	x (Å)	y (Å)	z (Å)
H1	-1.556	2.001	-0.000
C2	0.940	-0.004	-0.001
C3	-0.926	1.150	-0.001
H4	2.864	0.463	-0.771
H5	2.693	-1.203	-0.192
H6	2.833	0.133	0.965
C7	2.414	-0.165	0.000
S8	-1.541	-0.461	0.000
N9	0.367	1.208	0.000
H10	0.310	-2.076	-0.000
C11	0.062	-1.048	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2011	1.0585	4.7428	5.3246	4.8663	4.5218	2.4618	2.0795	4.4828	3.4509
C2	3.2011		2.1938	2.1245	2.1324	2.1295	1.4824	2.5235	1.3409	2.1657	1.3642
C3	1.0585	2.1938		3.9282	4.3207	4.0120	3.5892	1.7247	1.2942	3.4541	2.4094
H4	4.7428	2.1245	3.9282		1.7724	1.7678	1.0921	4.5674	2.7179	3.6833	3.2758
H5	5.3246	2.1324	4.3207	1.7724		1.7730	1.0920	4.3033	3.3559	2.5452	2.6425
H6	4.8663	2.1295	4.0120	1.7678	1.7730		1.0935	4.5188	2.8580	3.4895	3.1629
C7	4.5218	1.4824	3.5892	1.0921	1.0920	1.0935		3.9664	2.4649	2.8422	2.5120
S8	2.4618	2.5235	1.7247	4.5674	4.3033	4.5188	3.9664		2.5357	2.4563	1.7074
N9	2.0795	1.3409	1.2942	2.7179	3.3559	2.8580	2.4649	2.5357		3.2846	2.2767
H10	4.4828	2.1657	3.4541	3.6833	2.5452	3.4895	2.8422	2.4563	3.2846		1.0573
C11	3.4509	1.3642	2.4094	3.2758	2.6425	3.1629	2.5120	1.7074	2.2767	1.0573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	122.568	H1	C3	N9	123.925
C2	C7	H4	110.301	C2	C7	H5	110.940
C2	C7	H6	110.620	C2	N9	C3	112.713
C2	C11	S8	109.979	C2	C11	H10	126.379
C3	S8	C11	89.179	H4	C7	H5	108.485
H4	C7	H6	107.970	H5	C7	H6	108.437
C7	C2	N9	121.550	C7	C2	C11	123.828
S8	C3	N9	113.506	S8	C11	H10	123.642
N9	C2	C11	114.623

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

using model chemistry: M06-2X/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	0.212
2	C	0.266
3	C	-0.154
4	H	0.189
5	H	0.166
6	H	0.189
7	C	-0.521
8	S	0.266
9	N	-0.395
10	H	0.208
11	C	-0.426

	x	y	z	Total
	0.197	-1.200	0.000	1.216
CHELPG
AIM
ESP

	x	y	z
x	11.506	-0.252	-0.000
y	-0.252	9.338	0.000
z	-0.000	0.000	4.920

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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