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	hartrees
Energy at 0K	-608.347077
Energy at 298.15K	-608.353199
Nuclear repulsion energy	274.732588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3142	1.99
2	A	3255	3108	0.45
3	A	3167	3024	10.59
4	A	3138	2996	9.07
5	A	3068	2929	18.65
6	A	1592	1520	39.44
7	A	1503	1435	37.44
8	A	1485	1418	6.17
9	A	1477	1410	5.89
10	A	1412	1348	3.34
11	A	1374	1311	13.04
12	A	1261	1203	1.48
13	A	1165	1112	3.59
14	A	1062	1014	4.23
15	A	1017	971	10.25
16	A	959	916	14.35
17	A	904	863	28.87
18	A	854	816	12.09
19	A	837	799	32.03
20	A	750	716	8.91
21	A	687	656	0.99
22	A	664	634	0.35
23	A	564	539	1.16
24	A	500	477	2.07
25	A	333	318	2.37
26	A	236	225	3.45
27	A	122	117	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.562	2.012	0.000
C2	-0.943	-0.035	-0.000
C3	0.908	1.150	0.000
H4	-2.859	0.316	0.880
H5	-2.733	-1.218	-0.000
H6	-2.859	0.317	-0.880
C7	-2.430	-0.170	-0.000
S8	1.555	-0.447	-0.000
N9	-0.385	1.220	-0.000
H10	-0.237	-2.122	0.001
C11	-0.044	-1.061	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2349	1.0815	4.8158	5.3738	4.8157	4.5490	2.4584	2.1014	4.5080	3.4671
C2	3.2349		2.1984	2.1372	2.1455	2.1372	1.4925	2.5319	1.3733	2.2033	1.3643
C3	1.0815	2.1984		3.9576	4.3437	3.9576	3.5897	1.7225	1.2949	3.4665	2.4074
H4	4.8158	2.1372	3.9576		1.7732	1.7592	1.0932	4.5651	2.7773	3.6870	3.2549
H5	5.3738	2.1455	4.3437	1.7732		1.7732	1.0907	4.3569	3.3848	2.6550	2.6936
H6	4.8157	2.1372	3.9576	1.7592	1.7732		1.0932	4.5651	2.7770	3.6877	3.2554
C7	4.5490	1.4925	3.5897	1.0932	1.0907	1.0932		3.9942	2.4727	2.9356	2.5465
S8	2.4584	2.5319	1.7225	4.5651	4.3569	4.5651	3.9942		2.5569	2.4529	1.7130
N9	2.1014	1.3733	1.2949	2.7773	3.3848	2.7770	2.4727	2.5569		3.3447	2.3058
H10	4.5080	2.2033	3.4665	3.6870	2.6550	3.6877	2.9356	2.4529	3.3447		1.0783
C11	3.4671	1.3643	2.4074	3.2549	2.6936	3.2554	2.5465	1.7130	2.3058	1.0783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.791	H1	C3	N9	124.082
C2	C7	H4	110.537	C2	C7	H5	111.357
C2	C7	H6	110.537	C2	N9	C3	110.926
C2	C11	S8	110.212	C2	C11	H10	128.476
C3	S8	C11	88.974	H4	C7	H5	108.568
H4	C7	H6	107.143	H5	C7	H6	108.570
C7	C2	N9	119.211	C7	C2	C11	126.027
S8	C3	N9	115.126	S8	C11	H10	121.311
N9	C2	C11	114.762

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

using model chemistry: mPW1PW91/6-31G(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	0.171
2	C	0.313
3	C	-0.090
4	H	0.168
5	H	0.150
6	H	0.168
7	C	-0.537
8	S	0.018
9	N	-0.254
10	H	0.163
11	C	-0.268

	x	y	z	Total
	0.054	-1.148	0.000	1.149
CHELPG
AIM
ESP

	x	y	z
x	12.060	-0.212	0.000
y	-0.212	9.612	-0.000
z	0.000	-0.000	5.535

<r²>	177.481
(<r²>)^1/2	13.322

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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