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	hartrees
Energy at 0K	-608.402136
Energy at 298.15K	-608.408184
HF Energy	-608.402136
Nuclear repulsion energy	272.616531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3149	1.18
2	A	3248	3126	0.59
3	A	3141	3023	17.58
4	A	3112	2995	13.94
5	A	3049	2935	27.57
6	A	1566	1508	26.92
7	A	1501	1444	28.86
8	A	1497	1441	6.56
9	A	1473	1418	33.41
10	A	1425	1371	2.30
11	A	1353	1302	13.74
12	A	1258	1211	0.73
13	A	1167	1123	4.65
14	A	1062	1023	1.80
15	A	1018	980	7.35
16	A	944	909	15.34
17	A	886	853	29.15
18	A	829	798	10.82
19	A	812	782	49.87
20	A	726	699	11.03
21	A	671	646	1.86
22	A	644	620	0.33
23	A	553	532	1.99
24	A	483	465	2.05
25	A	328	316	2.59
26	A	231	223	4.85
27	A	131	126	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	1.554	2.029	0.000
C2	-0.956	-0.045	-0.000
C3	0.904	1.162	0.000
H4	-2.877	0.312	0.884
H5	-2.758	-1.225	-0.001
H6	-2.877	0.314	-0.882
C7	-2.453	-0.176	0.000
S8	1.577	-0.446	-0.000
N9	-0.395	1.227	0.000
H10	-0.230	-2.131	0.000
C11	-0.043	-1.066	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2562	1.0844	4.8339	5.4024	4.8332	4.5738	2.4749	2.1078	4.5268	3.4829
C2	3.2562		2.2167	2.1442	2.1541	2.1441	1.5025	2.5652	1.3897	2.2093	1.3706
C3	1.0844	2.2167		3.9745	4.3708	3.9740	3.6132	1.7428	1.3000	3.4825	2.4204
H4	4.8339	2.1442	3.9745		1.7775	1.7659	1.0947	4.6040	2.7892	3.7086	3.2731
H5	5.4024	2.1541	4.3708	1.7775		1.7775	1.0928	4.4048	3.4054	2.6851	2.7199
H6	4.8332	2.1441	3.9740	1.7659	1.7775		1.0947	4.6043	2.7883	3.7100	3.2739
C7	4.5738	1.5025	3.6132	1.0947	1.0928	1.0947		4.0393	2.4906	2.9603	2.5695
S8	2.4749	2.5652	1.7428	4.6040	4.4048	4.6043	4.0393		2.5857	2.4714	1.7348
N9	2.1078	1.3897	1.3000	2.7892	3.4054	2.7883	2.4906	2.5857		3.3618	2.3197
H10	4.5268	2.2093	3.4825	3.7086	2.6851	3.7100	2.9603	2.4714	3.3618		1.0813
C11	3.4829	1.3706	2.4204	3.2731	2.7199	3.2739	2.5695	1.7348	2.3197	1.0813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.386	H1	C3	N9	124.005
C2	C7	H4	110.307	C2	C7	H5	111.219
C2	C7	H6	110.305	C2	N9	C3	110.965
C2	C11	S8	110.848	C2	C11	H10	128.207
C3	S8	C11	88.214	H4	C7	H5	108.693
H4	C7	H6	107.522	H5	C7	H6	108.697
C7	C2	N9	118.847	C7	C2	C11	126.791
S8	C3	N9	115.609	S8	C11	H10	120.945
N9	C2	C11	114.363

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

using model chemistry: TPSSh/6-31+G**

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	0.184
2	C	-0.129
3	C	-0.042
4	H	0.178
5	H	0.155
6	H	0.178
7	C	-0.716
8	S	0.058
9	N	-0.055
10	H	0.187
11	C	0.004

	x	y	z	Total
	0.159	-1.304	0.000	1.314
CHELPG
AIM
ESP

	x	y	z
x	12.895	-0.424	0.000
y	-0.424	10.769	0.000
z	0.000	0.000	6.689

<r²>	180.561
(<r²>)^1/2	13.437

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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