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	hartrees
Energy at 0K	-608.290822
Energy at 298.15K	-608.296697
Nuclear repulsion energy	269.555760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3173	1.52
2	A	3134	3139	1.37
3	A	3046	3051	14.78
4	A	2956	2960	27.04
5	A	1506	1508	27.28
6	A	1425	1427	46.27
7	A	1413	1415	2.49
8	A	1357	1359	0.43
9	A	1287	1290	12.17
10	A	1195	1197	2.00
11	A	1105	1107	4.26
12	A	975	977	9.54
13	A	909	911	13.41
14	A	838	840	26.05
15	A	773	774	9.70
16	A	633	634	2.83
17	A	533	534	2.99
18	A	324	324	2.11
19	A	3008	3013	14.62
20	A	1406	1409	5.37
21	A	1017	1019	3.19
22	A	766	767	34.48
23	A	695	696	4.24
24	A	628	629	0.11
25	A	471	472	1.49
26	A	225	225	3.22
27	A	124	124	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	1.562	2.062	-0.000
C2	-0.963	-0.040	0.000
C3	0.904	1.183	0.000
H4	-2.907	0.307	0.891
H5	-2.771	-1.249	-0.000
H6	-2.907	0.308	-0.891
C7	-2.466	-0.185	0.000
S8	1.595	-0.453	0.000
N9	-0.406	1.239	-0.000
H10	-0.235	-2.153	-0.000
C11	-0.045	-1.075	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2856	1.0979	4.8832	5.4532	4.8831	4.6123	2.5154	2.1329	4.5826	3.5251
C2	3.2856		2.2324	2.1666	2.1747	2.1666	1.5097	2.5916	1.3955	2.2353	1.3837
C3	1.0979	2.2324		4.0110	4.4071	4.0109	3.6373	1.7760	1.3115	3.5256	2.4498
H4	4.8832	2.1666	4.0110		1.7985	1.7821	1.1098	4.6525	2.8140	3.7406	3.3012
H5	5.4532	2.1747	4.4071	1.7985		1.7985	1.1065	4.4384	3.4329	2.6928	2.7315
H6	4.8831	2.1666	4.0109	1.7821	1.7985		1.1098	4.6525	2.8139	3.7407	3.3013
C7	4.6123	1.5097	3.6373	1.1098	1.1065	1.1098		4.0700	2.5045	2.9751	2.5792
S8	2.5154	2.5916	1.7760	4.6525	4.4384	4.6525	4.0700		2.6209	2.4982	1.7545
N9	2.1329	1.3955	1.3115	2.8140	3.4329	2.8139	2.5045	2.6209		3.3971	2.3426
H10	4.5826	2.2353	3.5256	3.7406	2.6928	3.7407	2.9751	2.4982	3.3971		1.0947
C11	3.5251	1.3837	2.4498	3.3012	2.7315	3.3013	2.5792	1.7545	2.3426	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.309	H1	C3	N9	124.331
C2	C7	H4	110.683	C2	C7	H5	111.529
C2	C7	H6	110.681	C2	N9	C3	111.072
C2	C11	S8	110.793	C2	C11	H10	128.448
C3	S8	C11	87.877	H4	C7	H5	108.488
H4	C7	H6	106.816	H5	C7	H6	108.489
C7	C2	N9	119.048	C7	C2	C11	126.055
S8	C3	N9	115.360	S8	C11	H10	120.759
N9	C2	C11	114.898

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

using model chemistry: BLYP/cc-pVDZ

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	0.008
2	C	0.012
3	C	-0.011
4	H	0.029
5	H	0.004
6	H	0.029
7	C	0.083
8	S	0.114
9	N	-0.140
10	H	-0.016
11	C	-0.113

	x	y	z	Total
	0.107	-1.026	0.000	1.032
CHELPG
AIM
ESP

	x	y	z
x	12.733	-0.045	-0.009
y	-0.045	10.107	0.007
z	-0.009	0.007	4.933

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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