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	hartrees
Energy at 0K	-601.216071
Energy at 298.15K	-601.221539
Nuclear repulsion energy	264.930389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3133	6.83
2	A	3375	3122	0.70
3	A	3348	3098	5.24
4	A	3345	3095	0.86
5	A	3201	2962	1.82
6	A	1641	1518	5.19
7	A	1619	1498	3.04
8	A	1587	1468	4.08
9	A	1516	1403	2.39
10	A	1445	1337	14.27
11	A	1312	1214	13.27
12	A	1259	1165	0.20
13	A	1187	1098	3.62
14	A	1107	1024	5.67
15	A	1051	973	10.84
16	A	930	860	9.92
17	A	891	824	0.68
18	A	850	786	7.66
19	A	792	733	20.23
20	A	759	702	0.60
21	A	682	631	1.09
22	A	592	548	0.03
23	A	562	520	1.99
24	A	459	425	0.10
25	A	317	293	2.12
26	A	227	210	3.21
27	A	82	76	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	1.613	2.057	0.000
C2	-0.976	-0.046	-0.000
C3	0.936	1.180	0.000
H4	-2.954	0.283	0.897
H5	-2.794	-1.273	-0.000
H6	-2.954	0.283	-0.897
C7	-2.512	-0.201	-0.000
S8	1.615	-0.470	-0.000
N9	-0.417	1.312	-0.000
H10	-0.250	-2.158	0.001
C11	-0.046	-1.076	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3347	1.1068	4.9801	5.5230	4.9801	4.7020	2.5265	2.1620	4.6079	3.5443
C2	3.3347		2.2716	2.1964	2.1935	2.1963	1.5437	2.6255	1.4681	2.2332	1.3878
C3	1.1068	2.2716		4.0917	4.4648	4.0917	3.7147	1.7845	1.3599	3.5429	2.4607
H4	4.9801	2.1964	4.0917		1.8032	1.7940	1.1110	4.7165	2.8807	3.7505	3.3323
H5	5.5230	2.1935	4.4648	1.8032		1.8032	1.1083	4.4815	3.5116	2.6927	2.7550
H6	4.9801	2.1963	4.0917	1.7940	1.8032		1.1110	4.7164	2.8803	3.7511	3.3327
C7	4.7020	1.5437	3.7147	1.1110	1.1083	1.1110		4.1356	2.5841	2.9902	2.6164
S8	2.5265	2.6255	1.7845	4.7165	4.4815	4.7164	4.1356		2.7028	2.5158	1.7680
N9	2.1620	1.4681	1.3599	2.8807	3.5116	2.8803	2.5841	2.7028		3.4737	2.4164
H10	4.6079	2.2332	3.5429	3.7505	2.6927	3.7511	2.9902	2.5158	3.4737		1.1012
C11	3.5443	1.3878	2.4607	3.3323	2.7550	3.3327	2.6164	1.7680	2.4164	1.1012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.982	H1	C3	N9	122.114
C2	C7	H4	110.593	C2	C7	H5	110.527
C2	C7	H6	110.592	C2	N9	C3	106.824
C2	C11	S8	112.039	C2	C11	H10	127.211
C3	S8	C11	87.683	H4	C7	H5	108.685
H4	C7	H6	107.677	H5	C7	H6	108.686
C7	C2	N9	118.160	C7	C2	C11	126.291
S8	C3	N9	117.904	S8	C11	H10	120.750
N9	C2	C11	115.549

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

using model chemistry: BLYP/STO-3G

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	0.088
2	C	0.044
3	C	-0.106
4	H	0.086
5	H	0.078
6	H	0.086
7	C	-0.216
8	S	0.284
9	N	-0.224
10	H	0.084
11	C	-0.203

	x	y	z	Total
	1.109	-1.662	-0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	7.373	0.224	0.000
y	0.224	5.927	0.000
z	0.000	0.000	1.805

<r²>	186.914
(<r²>)^1/2	13.672

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

using model chemistry: BLYP/STO-3G

States and conformations

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