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	hartrees
Energy at 0K	-607.928395
Energy at 298.15K	-607.934299
Nuclear repulsion energy	271.550495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3162	1.32
2	A	3176	3132	0.83
3	A	3089	3047	10.90
4	A	3056	3014	10.68
5	A	2990	2949	20.20
6	A	1530	1509	29.73
7	A	1455	1435	49.77
8	A	1444	1425	1.10
9	A	1440	1420	6.24
10	A	1373	1354	2.51
11	A	1323	1305	11.17
12	A	1220	1204	1.21
13	A	1130	1114	3.23
14	A	1026	1012	4.98
15	A	984	971	10.50
16	A	925	913	13.59
17	A	870	858	25.66
18	A	803	792	15.54
19	A	771	761	42.27
20	A	694	684	5.25
21	A	653	645	1.86
22	A	629	620	0.20
23	A	544	536	2.20
24	A	477	470	1.45
25	A	325	321	2.39
26	A	226	223	3.61
27	A	118	117	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.566	2.040	0.001
C2	-0.957	-0.035	-0.000
C3	0.907	1.170	0.000
H4	-2.890	0.305	0.887
H5	-2.750	-1.240	-0.001
H6	-2.889	0.306	-0.887
C7	-2.451	-0.182	-0.000
S8	1.578	-0.451	-0.000
N9	-0.400	1.234	-0.000
H10	-0.232	-2.141	0.001
C11	-0.042	-1.069	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2666	1.0913	4.8628	5.4208	4.8627	4.5902	2.4912	2.1250	4.5510	3.5000
C2	3.2666		2.2194	2.1536	2.1603	2.1536	1.5013	2.5687	1.3861	2.2265	1.3801
C3	1.0913	2.2194		3.9932	4.3795	3.9932	3.6195	1.7550	1.3086	3.5015	2.4318
H4	4.8628	2.1536	3.9932		1.7870	1.7731	1.1026	4.6172	2.8011	3.7185	3.2835
H5	5.4208	2.1603	4.3795	1.7870		1.7871	1.0998	4.3993	3.4120	2.6739	2.7133
H6	4.8627	2.1536	3.9932	1.7731	1.7871		1.1026	4.6172	2.8007	3.7193	3.2840
C7	4.5902	1.5013	3.6195	1.1026	1.0998	1.1026		4.0379	2.4918	2.9597	2.5670
S8	2.4912	2.5687	1.7550	4.6172	4.3993	4.6172	4.0379		2.5989	2.4763	1.7339
N9	2.1250	1.3861	1.3086	2.8011	3.4120	2.8007	2.4918	2.5989		3.3790	2.3306
H10	4.5510	2.2265	3.5015	3.7185	2.6739	3.7193	2.9597	2.4763	3.3790		1.0887
C11	3.5000	1.3801	2.4318	3.2835	2.7133	3.2840	2.5670	1.7339	2.3306	1.0887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.342	H1	C3	N9	124.370
C2	C7	H4	110.672	C2	C7	H5	111.372
C2	C7	H6	110.672	C2	N9	C3	110.871
C2	C11	S8	110.645	C2	C11	H10	128.422
C3	S8	C11	88.374	H4	C7	H5	108.470
H4	C7	H6	107.042	H5	C7	H6	108.473
C7	C2	N9	119.256	C7	C2	C11	125.922
S8	C3	N9	115.288	S8	C11	H10	120.934
N9	C2	C11	114.822

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

using model chemistry: PBEPBE/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	0.150
2	C	0.269
3	C	-0.115
4	H	0.149
5	H	0.126
6	H	0.149
7	C	-0.412
8	S	0.255
9	N	-0.364
10	H	0.142
11	C	-0.351

	x	y	z	Total
	-0.005	-1.102	0.000	1.102
CHELPG
AIM
ESP

	x	y	z
x	12.248	-0.217	0.000
y	-0.217	9.760	-0.000
z	0.000	-0.000	5.009

<r²>	181.110
(<r²>)^1/2	13.458

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

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

States and conformations

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