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	hartrees
Energy at 0K	-45.559191
Energy at 298.15K	-45.565137
Nuclear repulsion energy	107.529005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3167	1.95
2	A	3228	3146	0.94
3	A	3103	3024	23.86
4	A	3076	2998	24.12
5	A	3000	2924	33.38
6	A	1556	1516	12.39
7	A	1500	1462	20.57
8	A	1498	1460	10.49
9	A	1455	1418	51.75
10	A	1437	1400	20.96
11	A	1311	1277	10.92
12	A	1238	1206	2.87
13	A	1153	1124	5.36
14	A	1081	1054	4.24
15	A	1025	999	8.28
16	A	900	877	13.42
17	A	826	805	32.34
18	A	800	780	66.20
19	A	764	744	10.53
20	A	737	718	9.61
21	A	639	622	0.21
22	A	624	608	9.43
23	A	533	519	5.97
24	A	458	446	3.85
25	A	322	314	2.66
26	A	226	220	4.64
27	A	122	118	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	-2.112	-1.751	0.000
C2	0.677	0.038	-0.000
C3	-1.359	-0.973	0.000
H4	2.548	-0.574	0.885
H5	2.632	0.968	-0.002
H6	2.547	-0.577	-0.883
C7	2.189	-0.033	0.000
S8	-1.864	0.790	0.000
N9	-0.062	-1.177	-0.000
H10	0.229	2.215	-0.000
C11	-0.095	1.184	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3138	1.0829	4.8868	5.4688	4.8856	4.6317	2.5539	2.1291	4.6057	3.5615
C2	3.3138		2.2735	2.1581	2.1654	2.1580	1.5138	2.6501	1.4218	2.2226	1.3813
C3	1.0829	2.2735		4.0256	4.4387	4.0248	3.6708	1.8341	1.3132	3.5616	2.5000
H4	4.8868	2.1581	4.0256		1.7816	1.7688	1.0976	4.7018	2.8207	3.7335	3.2947
H5	5.4688	2.1654	4.4387	1.7816		1.7816	1.0954	4.4999	3.4440	2.7074	2.7355
H6	4.8856	2.1580	4.0248	1.7688	1.7816		1.0976	4.7023	2.8192	3.7353	3.2957
C7	4.6317	1.5138	3.6708	1.0976	1.0954	1.0976		4.1360	2.5249	2.9828	2.5879
S8	2.5539	2.6501	1.8341	4.7018	4.4999	4.7023	4.1360		2.6677	2.5317	1.8125
N9	2.1291	1.4218	1.3132	2.8207	3.4440	2.8192	2.5249	2.6677		3.4040	2.3605
H10	4.6057	2.2226	3.5616	3.7335	2.7074	3.7353	2.9828	2.5317	3.4040		1.0809
C11	3.5615	1.3813	2.5000	3.2947	2.7355	3.2957	2.5879	1.8125	2.3605	1.0809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.992	H1	C3	N9	125.112
C2	C7	H4	110.445	C2	C7	H5	111.165
C2	C7	H6	110.441	C2	N9	C3	112.395
C2	C11	S8	111.436	C2	C11	H10	128.612
C3	S8	C11	86.559	H4	C7	H5	108.659
H4	C7	H6	107.361	H5	C7	H6	108.663
C7	C2	N9	118.620	C7	C2	C11	126.666
S8	C3	N9	114.896	S8	C11	H10	119.952
N9	C2	C11	114.714

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

using model chemistry: B3LYP/CEP-121G

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	0.203
2	C	0.163
3	C	-0.423
4	H	0.174
5	H	0.159
6	H	0.174
7	C	-0.615
8	S	0.289
9	N	0.148
10	H	0.216
11	C	-0.487

	x	y	z	Total
	0.302	1.171	0.000	1.210
CHELPG
AIM
ESP

	x	y	z
x	12.570	-0.672	-0.006
y	-0.672	10.582	0.002
z	-0.006	0.002	5.511

<r²>	130.986
(<r²>)^1/2	11.445

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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