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	hartrees
Energy at 0K	-608.332644
Energy at 298.15K	-608.338741
Nuclear repulsion energy	275.010729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3142	1.81
2	A	3243	3106	0.76
3	A	3161	3027	10.97
4	A	3132	2999	9.40
5	A	3061	2932	18.62
6	A	1587	1520	38.43
7	A	1500	1436	35.99
8	A	1478	1416	7.15
9	A	1469	1407	5.45
10	A	1402	1343	3.50
11	A	1370	1312	12.87
12	A	1254	1201	1.66
13	A	1157	1109	3.82
14	A	1054	1010	3.91
15	A	1009	967	10.46
16	A	954	914	13.98
17	A	902	864	27.10
18	A	853	817	12.89
19	A	831	795	30.89
20	A	748	716	7.76
21	A	682	653	0.94
22	A	658	631	0.36
23	A	559	536	1.18
24	A	496	475	1.88
25	A	329	315	2.22
26	A	235	225	3.29
27	A	123	118	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.561	2.009	-0.000
C2	-0.943	-0.035	-0.000
C3	0.907	1.148	-0.000
H4	-2.857	0.314	0.879
H5	-2.730	-1.219	-0.001
H6	-2.858	0.315	-0.879
C7	-2.428	-0.171	0.000
S8	1.553	-0.446	0.000
N9	-0.386	1.219	-0.000
H10	-0.234	-2.119	-0.000
C11	-0.043	-1.059	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2320	1.0813	4.8136	5.3695	4.8132	4.5461	2.4547	2.1010	4.5020	3.4616
C2	3.2320		2.1955	2.1358	2.1439	2.1358	1.4915	2.5297	1.3718	2.2019	1.3634
C3	1.0813	2.1955		3.9549	4.3393	3.9546	3.5865	1.7198	1.2946	3.4611	2.4023
H4	4.8136	2.1358	3.9549		1.7722	1.7583	1.0926	4.5614	2.7753	3.6848	3.2530
H5	5.3695	2.1439	4.3393	1.7722		1.7723	1.0901	4.3524	3.3821	2.6531	2.6920
H6	4.8132	2.1358	3.9546	1.7583	1.7723		1.0926	4.5616	2.7749	3.6853	3.2533
C7	4.5461	1.4915	3.5865	1.0926	1.0901	1.0926		3.9907	2.4707	2.9338	2.5450
S8	2.4547	2.5297	1.7198	4.5614	4.3524	4.5616	3.9907		2.5556	2.4489	1.7096
N9	2.1010	1.3718	1.2946	2.7753	3.3821	2.7749	2.4707	2.5556		3.3419	2.3033
H10	4.5020	2.2019	3.4611	3.6848	2.6531	3.6853	2.9338	2.4489	3.3419		1.0780
C11	3.4616	1.3634	2.4023	3.2530	2.6920	3.2533	2.5450	1.7096	2.3033	1.0780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.700	H1	C3	N9	124.086
C2	C7	H4	110.535	C2	C7	H5	111.342
C2	C7	H6	110.534	C2	N9	C3	110.818
C2	C11	S8	110.309	C2	C11	H10	128.443
C3	S8	C11	88.935	H4	C7	H5	108.575
H4	C7	H6	107.151	H5	C7	H6	108.577
C7	C2	N9	119.223	C7	C2	C11	126.053
S8	C3	N9	115.214	S8	C11	H10	121.249
N9	C2	C11	114.724

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.151
2	C	0.314
3	C	-0.072
4	H	0.152
5	H	0.133
6	H	0.152
7	C	-0.492
8	S	0.012
9	N	-0.250
10	H	0.143
11	C	-0.244

	x	y	z	Total
	0.069	-1.150	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	12.099	-0.191	-0.000
y	-0.191	9.626	0.000
z	-0.000	0.000	5.518

<r²>	177.186
(<r²>)^1/2	13.311

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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