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	hartrees
Energy at 0K	-608.375884
Energy at 298.15K	-608.381943
Nuclear repulsion energy	272.543794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3144	1.55
2	A	3237	3110	1.35
3	A	3139	3016	14.65
4	A	3109	2988	14.37
5	A	3050	2930	23.01
6	A	1583	1521	30.43
7	A	1501	1442	43.40
8	A	1492	1433	9.51
9	A	1490	1432	5.37
10	A	1427	1371	1.38
11	A	1355	1302	13.56
12	A	1261	1212	1.67
13	A	1168	1122	4.44
14	A	1069	1027	4.40
15	A	1021	981	9.08
16	A	949	912	16.05
17	A	880	845	30.44
18	A	823	790	11.22
19	A	818	786	36.30
20	A	736	707	7.61
21	A	668	642	2.34
22	A	652	626	0.48
23	A	555	534	2.51
24	A	487	468	2.05
25	A	334	321	2.33
26	A	232	223	3.44
27	A	129	124	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	1.555	2.032	0.000
C2	-0.952	-0.040	-0.000
C3	0.904	1.166	0.000
H4	-2.878	0.309	0.882
H5	-2.749	-1.226	-0.001
H6	-2.878	0.311	-0.880
C7	-2.446	-0.176	0.000
S8	1.574	-0.450	0.000
N9	-0.393	1.227	-0.000
H10	-0.241	-2.129	-0.000
C11	-0.047	-1.066	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2523	1.0835	4.8371	5.3979	4.8364	4.5699	2.4812	2.1077	4.5316	3.4874
C2	3.2523		2.2131	2.1464	2.1530	2.1463	1.5000	2.5593	1.3849	2.2070	1.3683
C3	1.0835	2.2131		3.9766	4.3661	3.9761	3.6086	1.7488	1.2983	3.4878	2.4258
H4	4.8371	2.1464	3.9766		1.7752	1.7623	1.0951	4.6012	2.7921	3.6976	3.2679
H5	5.3979	2.1530	4.3661	1.7752		1.7753	1.0926	4.3921	3.4013	2.6655	2.7064
H6	4.8364	2.1463	3.9761	1.7623	1.7753		1.0951	4.6015	2.7912	3.6988	3.2686
C7	4.5699	1.5000	3.6086	1.0951	1.0926	1.0951		4.0292	2.4869	2.9453	2.5584
S8	2.4812	2.5593	1.7488	4.6012	4.3921	4.6015	4.0292		2.5847	2.4726	1.7344
N9	2.1077	1.3849	1.2983	2.7921	3.4013	2.7912	2.4869	2.5847		3.3596	2.3191
H10	4.5316	2.2070	3.4878	3.6976	2.6655	3.6988	2.9453	2.4726	3.3596		1.0805
C11	3.4874	1.3683	2.4258	3.2679	2.7064	3.2686	2.5584	1.7344	2.3191	1.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.515	H1	C3	N9	124.238
C2	C7	H4	110.636	C2	C7	H5	111.323
C2	C7	H6	110.635	C2	N9	C3	111.102
C2	C11	S8	110.594	C2	C11	H10	128.263
C3	S8	C11	88.283	H4	C7	H5	108.480
H4	C7	H6	107.151	H5	C7	H6	108.484
C7	C2	N9	119.044	C7	C2	C11	126.182
S8	C3	N9	115.248	S8	C11	H10	121.143
N9	C2	C11	114.773

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

using model chemistry: B3LYP/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	0.137
2	C	0.276
3	C	-0.072
4	H	0.132
5	H	0.108
6	H	0.132
7	C	-0.358
8	S	0.232
9	N	-0.391
10	H	0.130
11	C	-0.327

	x	y	z	Total
	0.080	-1.130	0.000	1.133
CHELPG
AIM
ESP

	x	y	z
x	11.792	-0.216	0.003
y	-0.216	9.502	0.000
z	0.003	0.000	4.934

<r²>	180.187
(<r²>)^1/2	13.423

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

using model chemistry: B3LYP/6-31G**

States and conformations

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