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	hartrees
Energy at 0K	-606.043002
Energy at 298.15K	-606.048945
Nuclear repulsion energy	269.652879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3182	2.97
2	A	3235	3170	0.77
3	A	3107	3043	6.62
4	A	3072	3010	6.20
5	A	2996	2935	12.75
6	A	1578	1546	25.10
7	A	1512	1482	62.17
8	A	1463	1433	14.34
9	A	1454	1424	13.49
10	A	1402	1374	20.22
11	A	1340	1312	8.32
12	A	1221	1196	2.32
13	A	1142	1119	1.93
14	A	1063	1041	12.81
15	A	1007	986	14.33
16	A	930	911	9.13
17	A	848	830	30.33
18	A	787	771	67.56
19	A	771	756	17.32
20	A	732	717	2.15
21	A	653	640	0.09
22	A	632	619	10.83
23	A	546	535	6.35
24	A	477	468	4.26
25	A	329	323	2.64
26	A	231	226	4.47
27	A	117	114	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	1.539	2.076	-0.000
C2	-0.973	-0.045	-0.000
C3	0.885	1.207	-0.000
H4	-2.886	0.300	0.887
H5	-2.747	-1.248	-0.001
H6	-2.887	0.301	-0.886
C7	-2.446	-0.188	0.000
S8	1.606	-0.457	0.000
N9	-0.412	1.225	-0.000
H10	-0.251	-2.139	-0.000
C11	-0.063	-1.068	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2879	1.0878	4.8507	5.4238	4.8504	4.5834	2.5339	2.1288	4.5798	3.5289
C2	3.2879		2.2406	2.1372	2.1431	2.1372	1.4797	2.6112	1.3883	2.2152	1.3691
C3	1.0878	2.2406		3.9796	4.3837	3.9793	3.6115	1.8128	1.2976	3.5336	2.4646
H4	4.8507	2.1372	3.9796		1.7896	1.7736	1.1044	4.6410	2.7868	3.6989	3.2603
H5	5.4238	2.1431	4.3837	1.7896		1.7896	1.1013	4.4236	3.4008	2.6501	2.6896
H6	4.8504	2.1372	3.9793	1.7736	1.7896		1.1044	4.6411	2.7863	3.6994	3.2606
C7	4.5834	1.4797	3.6115	1.1044	1.1013	1.1044		4.0602	2.4765	2.9364	2.5398
S8	2.5339	2.6112	1.8128	4.6410	4.4236	4.6411	4.0602		2.6267	2.5054	1.7771
N9	2.1288	1.3883	1.2976	2.7868	3.4008	2.7863	2.4765	2.6267		3.3680	2.3194
H10	4.5798	2.2152	3.5336	3.6989	2.6501	3.6994	2.9364	2.5054	3.3680		1.0876
C11	3.5289	1.3691	2.4646	3.2603	2.6896	3.2606	2.5398	1.7771	2.3194	1.0876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.650	H1	C3	N9	126.136
C2	C7	H4	110.762	C2	C7	H5	111.423
C2	C7	H6	110.760	C2	N9	C3	113.024
C2	C11	S8	111.535	C2	C11	H10	128.402
C3	S8	C11	86.706	H4	C7	H5	108.452
H4	C7	H6	106.835	H5	C7	H6	108.454
C7	C2	N9	119.391	C7	C2	C11	126.089
S8	C3	N9	114.214	S8	C11	H10	120.063
N9	C2	C11	114.521

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

using model chemistry: LSDA/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	0.212
2	C	0.236
3	C	-0.303
4	H	0.200
5	H	0.172
6	H	0.200
7	C	-0.546
8	S	0.411
9	N	-0.266
10	H	0.200
11	C	-0.516

	x	y	z	Total
	-0.267	-1.112	0.000	1.144
CHELPG
AIM
ESP

	x	y	z
x	12.017	-0.301	-0.000
y	-0.301	9.643	0.000
z	-0.000	0.000	4.648

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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