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	hartrees
Energy at 0K	-607.938552
Energy at 298.15K	-607.944473
Nuclear repulsion energy	271.476949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3165	0.99
2	A	3176	3140	0.13
3	A	3082	3047	11.75
4	A	3051	3016	9.09
5	A	2985	2951	23.12
6	A	1521	1503	33.36
7	A	1444	1428	57.42
8	A	1435	1418	0.81
9	A	1432	1415	8.75
10	A	1366	1351	5.05
11	A	1318	1303	12.12
12	A	1216	1203	0.73
13	A	1128	1115	3.38
14	A	1022	1010	2.80
15	A	982	971	8.70
16	A	925	914	12.55
17	A	869	859	27.16
18	A	804	795	13.30
19	A	770	761	51.75
20	A	689	681	8.69
21	A	655	648	2.03
22	A	631	623	0.08
23	A	544	538	1.72
24	A	475	469	1.81
25	A	327	324	2.85
26	A	226	224	4.96
27	A	125	124	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	-1.567	2.041	-0.001
C2	0.959	-0.035	0.000
C3	-0.910	1.169	-0.000
H4	2.890	0.308	-0.888
H5	2.753	-1.238	0.000
H6	2.890	0.308	0.888
C7	2.453	-0.180	0.000
S8	-1.578	-0.451	0.000
N9	0.399	1.233	0.000
H10	0.232	-2.142	-0.001
C11	0.042	-1.070	-0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2697	1.0914	4.8637	5.4238	4.8636	4.5928	2.4914	2.1258	4.5532	3.5017
C2	3.2697		2.2235	2.1528	2.1603	2.1528	1.5013	2.5708	1.3863	2.2286	1.3821
C3	1.0914	2.2235		3.9961	4.3836	3.9961	3.6237	1.7523	1.3108	3.5027	2.4326
H4	4.8637	2.1528	3.9961		1.7883	1.7753	1.1030	4.6181	2.8013	3.7221	3.2856
H5	5.4238	2.1603	4.3836	1.7883		1.7883	1.1003	4.4024	3.4130	2.6785	2.7166
H6	4.8636	2.1528	3.9961	1.7753	1.7883		1.1030	4.6180	2.8010	3.7228	3.2861
C7	4.5928	1.5013	3.6237	1.1030	1.1003	1.1030		4.0404	2.4929	2.9640	2.5702
S8	2.4914	2.5708	1.7523	4.6181	4.4024	4.6180	4.0404		2.5970	2.4772	1.7341
N9	2.1258	1.3863	1.3108	2.8013	3.4130	2.8010	2.4929	2.5970		3.3791	2.3299
H10	4.5532	2.2286	3.5027	3.7221	2.6785	3.7228	2.9640	2.4772	3.3791		1.0893
C11	3.5017	1.3821	2.4326	3.2856	2.7166	3.2861	2.5702	1.7341	2.3299	1.0893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.569	H1	C3	N9	124.235
C2	C7	H4	110.580	C2	C7	H5	111.341
C2	C7	H6	110.581	C2	N9	C3	111.026
C2	C11	S8	110.662	C2	C11	H10	128.391
C3	S8	C11	88.492	H4	C7	H5	108.515
H4	C7	H6	107.177	H5	C7	H6	108.518
C7	C2	N9	119.328	C7	C2	C11	126.049
S8	C3	N9	115.196	S8	C11	H10	120.947
N9	C2	C11	114.623

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

using model chemistry: PBEPBE/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	0.183
2	C	-0.014
3	C	-0.089
4	H	0.192
5	H	0.167
6	H	0.192
7	C	-0.820
8	S	0.119
9	N	-0.051
10	H	0.181
11	C	-0.061

	x	y	z	Total
	-0.139	-1.297	0.000	1.305
CHELPG
AIM
ESP

	x	y	z
x	13.470	0.445	0.000
y	0.445	11.205	0.000
z	0.000	0.000	6.929

<r²>	181.926
(<r²>)^1/2	13.488

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

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

States and conformations

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