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	hartrees
Energy at 0K	-608.018021
Energy at 298.15K	-608.024144
HF Energy	-608.018021
Nuclear repulsion energy	273.871938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3145	1.59
2	A	3262	3115	0.07
3	A	3167	3024	11.86
4	A	3141	2999	8.90
5	A	3068	2930	21.52
6	A	1596	1524	41.24
7	A	1510	1442	46.86
8	A	1486	1419	8.60
9	A	1477	1411	8.63
10	A	1417	1353	7.92
11	A	1375	1313	13.23
12	A	1265	1208	0.65
13	A	1173	1120	3.36
14	A	1061	1013	3.29
15	A	1017	971	8.35
16	A	963	920	13.30
17	A	903	863	30.91
18	A	850	812	10.73
19	A	825	787	46.92
20	A	735	702	13.82
21	A	687	656	1.55
22	A	658	629	0.14
23	A	565	540	1.46
24	A	493	470	2.55
25	A	337	321	2.94
26	A	235	224	5.20
27	A	134	128	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	-1.556	2.002	-0.000
C2	0.942	-0.004	-0.001
C3	-0.926	1.151	-0.001
H4	2.864	0.464	-0.772
H5	2.693	-1.202	-0.192
H6	2.832	0.134	0.965
C7	2.413	-0.165	0.000
S8	-1.541	-0.461	0.000
N9	0.368	1.206	0.000
H10	0.308	-2.077	-0.000
C11	0.062	-1.048	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2038	1.0588	4.7432	5.3257	4.8663	4.5220	2.4628	2.0825	4.4849	3.4528
C2	3.2038		2.1965	2.1224	2.1307	2.1272	1.4795	2.5255	1.3391	2.1686	1.3665
C3	1.0588	2.1965		3.9285	4.3217	4.0119	3.5892	1.7250	1.2959	3.4560	2.4110
H4	4.7432	2.1224	3.9285		1.7725	1.7682	1.0924	4.5671	2.7157	3.6858	3.2764
H5	5.3257	2.1307	4.3217	1.7725		1.7731	1.0921	4.3035	3.3533	2.5480	2.6431
H6	4.8663	2.1272	4.0119	1.7682	1.7731		1.0938	4.5183	2.8553	3.4919	3.1633
C7	4.5220	1.4795	3.5892	1.0924	1.0921	1.0938		3.9656	2.4617	2.8443	2.5120
S8	2.4628	2.5255	1.7250	4.5671	4.3035	4.5183	3.9656		2.5350	2.4563	1.7074
N9	2.0825	1.3391	1.2959	2.7157	3.3533	2.8553	2.4617	2.5350		3.2841	2.2754
H10	4.4849	2.1686	3.4560	3.6858	2.5480	3.4919	2.8443	2.4563	3.2841		1.0579
C11	3.4528	1.3665	2.4110	3.2764	2.6431	3.1633	2.5120	1.7074	2.2754	1.0579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	122.612	H1	C3	N9	124.046
C2	C7	H4	110.314	C2	C7	H5	111.001
C2	C7	H6	110.613	C2	N9	C3	112.930
C2	C11	S8	109.996	C2	C11	H10	126.414
C3	S8	C11	89.240	H4	C7	H5	108.460
H4	C7	H6	107.950	H5	C7	H6	108.412
C7	C2	N9	121.628	C7	C2	C11	123.879
S8	C3	N9	113.342	S8	C11	H10	123.590
N9	C2	C11	114.492

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.190
2	C	-0.080
3	C	-0.046
4	H	0.189
5	H	0.164
6	H	0.189
7	C	-0.755
8	S	0.090
9	N	-0.087
10	H	0.193
11	C	-0.046

	x	y	z	Total
	-0.209	-1.323	0.000	1.340
CHELPG
AIM
ESP

	x	y	z
x	12.662	0.424	0.000
y	0.424	10.610	0.000
z	0.000	0.000	6.673

<r²>	179.128
(<r²>)^1/2	13.384

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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