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	hartrees
Energy at 0K	-603.193482
Energy at 298.15K	-603.199841
Nuclear repulsion energy	270.343372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3150	4.42
2	A	3445	3119	1.80
3	A	3286	2976	13.62
4	A	3263	2955	12.37
5	A	3210	2907	16.01
6	A	1752	1586	13.09
7	A	1661	1504	69.78
8	A	1650	1495	9.54
9	A	1650	1494	6.85
10	A	1584	1434	5.23
11	A	1410	1277	11.92
12	A	1328	1203	6.84
13	A	1246	1128	7.45
14	A	1223	1107	16.55
15	A	1142	1034	9.04
16	A	1000	905	64.47
17	A	957	867	4.00
18	A	957	866	18.62
19	A	870	788	39.31
20	A	817	740	5.79
21	A	730	661	0.25
22	A	655	593	11.94
23	A	575	520	9.25
24	A	504	456	9.45
25	A	344	312	2.53
26	A	255	231	5.22
27	A	137	124	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	1.506	2.069	-0.000
C2	-0.962	-0.069	-0.000
C3	0.881	1.205	0.000
H4	-2.859	0.322	0.876
H5	-2.776	-1.205	-0.001
H6	-2.859	0.324	-0.875
C7	-2.456	-0.172	0.000
S8	1.607	-0.457	0.000
N9	-0.387	1.221	-0.000
H10	-0.290	-2.114	-0.000
C11	-0.083	-1.071	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2646	1.0653	4.7819	5.3893	4.7812	4.5513	2.5276	2.0738	4.5519	3.5181
C2	3.2646		2.2409	2.1259	2.1400	2.1258	1.4976	2.5979	1.4125	2.1526	1.3329
C3	1.0653	2.2409		3.9417	4.3798	3.9413	3.6103	1.8138	1.2686	3.5202	2.4718
H4	4.7819	2.1259	3.9417		1.7633	1.7517	1.0837	4.6171	2.7723	3.6471	3.2273
H5	5.3893	2.1400	4.3798	1.7633		1.7633	1.0815	4.4456	3.4047	2.6462	2.6962
H6	4.7812	2.1258	3.9413	1.7517	1.7633		1.0837	4.6172	2.7716	3.6479	3.2277
C7	4.5513	1.4976	3.6103	1.0837	1.0815	1.0837		4.0727	2.4942	2.9090	2.5378
S8	2.5276	2.5979	1.8138	4.6171	4.4456	4.6172	4.0727		2.6063	2.5189	1.7974
N9	2.0738	1.4125	1.2686	2.7723	3.4047	2.7716	2.4942	2.6063		3.3369	2.3121
H10	4.5519	2.1526	3.5202	3.6471	2.6462	3.6479	2.9090	2.5189	3.3369		1.0639
C11	3.5181	1.3329	2.4718	3.2273	2.6962	3.2277	2.5378	1.7974	2.3121	1.0639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.548	H1	C3	N9	125.157
C2	C7	H4	109.851	C2	C7	H5	111.124
C2	C7	H6	109.849	C2	N9	C3	113.289
C2	C11	S8	111.317	C2	C11	H10	127.467
C3	S8	C11	86.385	H4	C7	H5	109.052
H4	C7	H6	107.843	H5	C7	H6	109.054
C7	C2	N9	117.951	C7	C2	C11	127.336
S8	C3	N9	114.295	S8	C11	H10	121.216
N9	C2	C11	114.713

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

using model chemistry: HF/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	CHELPG	ESP
1	H	0.287	0.124	0.160
2	C	0.287	0.555	0.635
3	C	-0.219	0.258	0.196
4	H	0.239	0.188	0.229
5	H	0.212	0.137	0.178
6	H	0.239	0.188	0.229
7	C	-0.601	-0.610	-0.768
8	S	0.506	-0.104	-0.087
9	N	-0.574	-0.588	-0.583
10	H	0.280	0.258	0.286
11	C	-0.656	-0.407	-0.474

	x	y	z	Total
	-0.368	-0.949	-0.000	1.018
CHELPG	-0.280	-0.912	0.001	0.954
AIM
ESP	-0.359	-0.870	-0.000	0.941

	x	y	z
x	10.567	-0.279	-0.000
y	-0.279	8.563	0.000
z	-0.000	0.000	3.834

<r²>	183.491
(<r²>)^1/2	13.546

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

using model chemistry: HF/3-21G

States and conformations

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