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	hartrees
Energy at 0K	-608.387784
Energy at 298.15K	-608.393802
HF Energy	-608.387784
Nuclear repulsion energy	272.615735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3145	1.42
2	A	3254	3121	2.28
3	A	3145	3017	18.51
4	A	3116	2989	17.34
5	A	3056	2932	26.66
6	A	1579	1515	21.34
7	A	1520	1458	25.42
8	A	1519	1457	5.07
9	A	1486	1425	33.91
10	A	1445	1386	0.90
11	A	1361	1306	12.89
12	A	1266	1215	1.20
13	A	1174	1126	4.55
14	A	1076	1033	3.41
15	A	1028	986	8.26
16	A	946	908	17.47
17	A	888	852	27.87
18	A	830	796	12.69
19	A	813	780	43.70
20	A	730	700	7.39
21	A	670	643	1.69
22	A	643	616	0.57
23	A	553	531	2.41
24	A	485	465	1.64
25	A	326	312	2.17
26	A	231	222	3.71
27	A	125	120	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	1.550	2.031	0.000
C2	-0.954	-0.045	-0.000
C3	0.900	1.162	0.000
H4	-2.878	0.309	0.884
H5	-2.756	-1.229	-0.001
H6	-2.879	0.311	-0.882
C7	-2.451	-0.178	0.000
S8	1.578	-0.445	-0.000
N9	-0.397	1.228	0.000
H10	-0.229	-2.131	0.000
C11	-0.041	-1.066	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2525	1.0849	4.8330	5.4004	4.8323	4.5708	2.4760	2.1060	4.5257	3.4813
C2	3.2525		2.2124	2.1468	2.1558	2.1467	1.5032	2.5637	1.3892	2.2088	1.3693
C3	1.0849	2.2124		3.9733	4.3682	3.9728	3.6097	1.7443	1.2987	3.4809	2.4183
H4	4.8330	2.1468	3.9733		1.7781	1.7661	1.0956	4.6053	2.7900	3.7087	3.2738
H5	5.4004	2.1558	4.3682	1.7781		1.7782	1.0937	4.4040	3.4057	2.6834	2.7192
H6	4.8323	2.1467	3.9728	1.7661	1.7782		1.0956	4.6057	2.7890	3.7101	3.2746
C7	4.5708	1.5032	3.6097	1.0956	1.0937	1.0956		4.0383	2.4896	2.9588	2.5681
S8	2.4760	2.5637	1.7443	4.6053	4.4040	4.6057	4.0383		2.5882	2.4708	1.7342
N9	2.1060	1.3892	1.2987	2.7900	3.4057	2.7890	2.4896	2.5882		3.3629	2.3206
H10	4.5257	2.2088	3.4809	3.7087	2.6834	3.7101	2.9588	2.4708	3.3629		1.0817
C11	3.4813	1.3693	2.4183	3.2738	2.7192	3.2746	2.5681	1.7342	2.3206	1.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.329	H1	C3	N9	123.899
C2	C7	H4	110.410	C2	C7	H5	111.253
C2	C7	H6	110.408	C2	N9	C3	110.749
C2	C11	S8	110.843	C2	C11	H10	128.242
C3	S8	C11	88.091	H4	C7	H5	108.624
H4	C7	H6	107.411	H5	C7	H6	108.628
C7	C2	N9	118.751	C7	C2	C11	126.703
S8	C3	N9	115.771	S8	C11	H10	120.915
N9	C2	C11	114.546

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

using model chemistry: TPSSh/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	0.205
2	C	0.302
3	C	-0.161
4	H	0.186
5	H	0.166
6	H	0.186
7	C	-0.535
8	S	0.264
9	N	-0.388
10	H	0.201
11	C	-0.427

	x	y	z	Total
	0.063	-1.148	0.000	1.150
CHELPG
AIM
ESP

	x	y	z
x	11.832	-0.245	0.000
y	-0.245	9.507	-0.000
z	0.000	-0.000	4.922

<r²>	180.030
(<r²>)^1/2	13.418

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

using model chemistry: TPSSh/6-31G*

States and conformations

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