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	hartrees
Energy at 0K	-605.354645
Energy at 298.15K	-605.360716
Nuclear repulsion energy	271.525024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3161	2.05
2	A	3259	3135	1.76
3	A	3141	3021	11.24
4	A	3108	2990	11.48
5	A	3058	2942	14.91
6	A	1576	1516	8.90
7	A	1546	1487	7.40
8	A	1523	1465	19.12
9	A	1467	1411	4.11
10	A	1426	1372	36.43
11	A	1317	1267	14.30
12	A	1263	1215	2.92
13	A	1180	1135	3.80
14	A	1114	1072	9.68
15	A	1049	1009	11.57
16	A	910	876	11.05
17	A	877	843	34.39
18	A	854	821	59.21
19	A	811	780	11.23
20	A	799	768	2.85
21	A	670	644	0.03
22	A	657	632	6.05
23	A	562	541	3.89
24	A	500	481	2.35
25	A	329	317	2.94
26	A	236	227	5.30
27	A	107	103	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	1.580	2.026	0.000
C2	-0.961	-0.039	-0.000
C3	0.923	1.171	0.000
H4	-2.880	0.315	0.885
H5	-2.755	-1.225	-0.001
H6	-2.880	0.317	-0.883
C7	-2.457	-0.174	0.000
S8	1.573	-0.460	0.000
N9	-0.384	1.241	-0.000
H10	-0.261	-2.120	-0.000
C11	-0.053	-1.063	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2748	1.0789	4.8584	5.4193	4.8574	4.5976	2.4865	2.1154	4.5369	3.4940
C2	3.2748		2.2390	2.1424	2.1509	2.1424	1.5018	2.5692	1.4042	2.1952	1.3686
C3	1.0789	2.2390		3.9970	4.3897	3.9963	3.6373	1.7559	1.3088	3.4974	2.4372
H4	4.8584	2.1424	3.9970		1.7812	1.7684	1.0958	4.6059	2.8053	3.6833	3.2671
H5	5.4193	2.1509	4.3897	1.7812		1.7812	1.0930	4.3958	3.4213	2.6495	2.7077
H6	4.8574	2.1424	3.9963	1.7684	1.7812		1.0958	4.6062	2.8042	3.6847	3.2679
C7	4.5976	1.5018	3.6373	1.0958	1.0930	1.0958		4.0404	2.5096	2.9338	2.5633
S8	2.4865	2.5692	1.7559	4.6059	4.3958	4.6062	4.0404		2.5934	2.4742	1.7340
N9	2.1154	1.4042	1.3088	2.8053	3.4213	2.8042	2.5096	2.5934		3.3632	2.3274
H10	4.5369	2.1952	3.4974	3.6833	2.6495	3.6847	2.9338	2.4742	3.3632		1.0777
C11	3.4940	1.3686	2.4372	3.2671	2.7077	3.2679	2.5633	1.7340	2.3274	1.0777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.718	H1	C3	N9	124.461
C2	C7	H4	110.152	C2	C7	H5	110.996
C2	C7	H6	110.148	C2	N9	C3	111.186
C2	C11	S8	111.260	C2	C11	H10	127.228
C3	S8	C11	88.587	H4	C7	H5	108.936
H4	C7	H6	107.591	H5	C7	H6	108.939
C7	C2	N9	119.404	C7	C2	C11	126.451
S8	C3	N9	114.821	S8	C11	H10	121.513
N9	C2	C11	114.145

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

using model chemistry: B3LYP/3-21G*

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	0.233
2	C	0.239
3	C	-0.163
4	H	0.221
5	H	0.195
6	H	0.221
7	C	-0.596
8	S	0.370
9	N	-0.485
10	H	0.220
11	C	-0.457

	x	y	z	Total
	0.105	-1.240	0.000	1.245
CHELPG
AIM
ESP

	x	y	z
x	11.179	-0.187	-0.002
y	-0.187	8.864	0.000
z	-0.002	0.000	4.158

<r²>	181.438
(<r²>)^1/2	13.470

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

using model chemistry: B3LYP/3-21G*

States and conformations

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