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	hartrees
Energy at 0K	-607.954109
Energy at 298.15K	-607.960021
Nuclear repulsion energy	271.162354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3170	1.34
2	A	3155	3137	0.32
3	A	3082	3064	9.65
4	A	3045	3027	8.68
5	A	2977	2960	21.74
6	A	1525	1516	33.40
7	A	1448	1440	36.37
8	A	1406	1398	9.63
9	A	1395	1387	6.85
10	A	1345	1337	4.38
11	A	1314	1306	10.52
12	A	1198	1191	1.36
13	A	1107	1101	2.98
14	A	1007	1001	4.30
15	A	969	963	11.16
16	A	923	918	11.47
17	A	865	860	24.39
18	A	800	795	12.69
19	A	767	762	38.19
20	A	693	689	5.55
21	A	655	651	1.25
22	A	631	628	0.05
23	A	543	540	1.96
24	A	477	475	1.54
25	A	326	324	2.40
26	A	226	225	3.75
27	A	118	117	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	1.567	2.048	0.000
C2	-0.958	-0.035	-0.000
C3	0.905	1.171	0.000
H4	-2.893	0.309	0.891
H5	-2.754	-1.247	-0.000
H6	-2.893	0.309	-0.891
C7	-2.451	-0.183	-0.000
S8	1.581	-0.450	0.000
N9	-0.403	1.235	0.000
H10	-0.231	-2.150	-0.000
C11	-0.041	-1.070	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2733	1.0987	4.8685	5.4340	4.8684	4.5959	2.4984	2.1312	4.5662	3.5087
C2	3.2733		2.2196	2.1574	2.1668	2.1574	1.5006	2.5730	1.3860	2.2358	1.3826
C3	1.0987	2.2196		3.9949	4.3862	3.9949	3.6194	1.7564	1.3101	3.5093	2.4330
H4	4.8685	2.1574	3.9949		1.7981	1.7813	1.1092	4.6244	2.8012	3.7313	3.2902
H5	5.4340	2.1668	4.3862	1.7981		1.7981	1.1060	4.4084	3.4186	2.6803	2.7188
H6	4.8684	2.1574	3.9949	1.7813	1.7981		1.1092	4.6245	2.8012	3.7314	3.2902
C7	4.5959	1.5006	3.6194	1.1092	1.1060	1.1092		4.0415	2.4910	2.9660	2.5680
S8	2.4984	2.5730	1.7564	4.6244	4.4084	4.6245	4.0415		2.6034	2.4842	1.7373
N9	2.1312	1.3860	1.3101	2.8012	3.4186	2.8012	2.4910	2.6034		3.3887	2.3334
H10	4.5662	2.2358	3.5093	3.7313	2.6803	3.7314	2.9660	2.4842	3.3887		1.0956
C11	3.5087	1.3826	2.4330	3.2902	2.7188	3.2902	2.5680	1.7373	2.3334	1.0956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.351	H1	C3	N9	124.211
C2	C7	H4	110.620	C2	C7	H5	111.566
C2	C7	H6	110.620	C2	N9	C3	110.795
C2	C11	S8	110.609	C2	C11	H10	128.523
C3	S8	C11	88.278	H4	C7	H5	108.525
H4	C7	H6	106.832	H5	C7	H6	108.526
C7	C2	N9	119.249	C7	C2	C11	125.871
S8	C3	N9	115.438	S8	C11	H10	120.868
N9	C2	C11	114.880

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

using model chemistry: PBEPBE/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	0.038
2	C	0.014
3	C	-0.033
4	H	0.056
5	H	0.031
6	H	0.056
7	C	0.016
8	S	0.131
9	N	-0.168
10	H	0.015
11	C	-0.157

	x	y	z	Total
	0.082	-1.055	0.000	1.058
CHELPG
AIM
ESP

	x	y	z
x	12.580	-0.065	0.000
y	-0.065	10.025	0.000
z	0.000	0.000	4.926

<r²>	181.630
(<r²>)^1/2	13.477

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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