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	hartrees
Energy at 0K	-608.378010
Energy at 298.15K	-608.383944
Nuclear repulsion energy	271.317778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3163	1.30
2	A	3139	3129	1.48
3	A	3039	3030	16.22
4	A	3005	2996	14.96
5	A	2962	2954	25.84
6	A	1502	1497	22.78
7	A	1445	1441	27.74
8	A	1444	1440	5.92
9	A	1407	1403	25.57
10	A	1379	1375	3.77
11	A	1287	1283	10.86
12	A	1210	1206	1.74
13	A	1122	1119	4.85
14	A	1036	1032	2.03
15	A	990	987	8.12
16	A	910	907	15.16
17	A	842	840	27.98
18	A	779	777	10.61
19	A	778	775	40.20
20	A	706	704	5.63
21	A	635	633	2.29
22	A	635	633	0.43
23	A	535	533	2.16
24	A	477	476	2.23
25	A	328	328	2.40
26	A	225	225	3.73
27	A	128	127	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.561	2.042	0.000
C2	-0.958	-0.040	-0.000
C3	0.908	1.174	0.000
H4	-2.889	0.309	0.883
H5	-2.761	-1.230	-0.001
H6	-2.889	0.311	-0.883
C7	-2.457	-0.178	0.000
S8	1.582	-0.452	0.000
N9	-0.396	1.231	-0.000
H10	-0.236	-2.135	-0.000
C11	-0.047	-1.069	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2678	1.0854	4.8565	5.4205	4.8561	4.5902	2.4939	2.1180	4.5470	3.5019
C2	3.2678		2.2266	2.1522	2.1602	2.1522	1.5051	2.5731	1.3895	2.2164	1.3746
C3	1.0854	2.2266		3.9937	4.3868	3.9935	3.6267	1.7606	1.3052	3.5019	2.4387
H4	4.8565	2.1522	3.9937		1.7798	1.7659	1.0977	4.6206	2.8013	3.7146	3.2802
H5	5.4205	2.1602	4.3868	1.7798		1.7798	1.0949	4.4117	3.4131	2.6825	2.7186
H6	4.8561	2.1522	3.9935	1.7659	1.7798		1.0977	4.6208	2.8008	3.7152	3.2806
C7	4.5902	1.5051	3.6267	1.0977	1.0949	1.0977		4.0478	2.4966	2.9603	2.5693
S8	2.4939	2.5731	1.7606	4.6206	4.4117	4.6208	4.0478		2.5966	2.4771	1.7417
N9	2.1180	1.3895	1.3052	2.8013	3.4131	2.8008	2.4966	2.5966		3.3698	2.3263
H10	4.5470	2.2164	3.5019	3.7146	2.6825	3.7152	2.9603	2.4771	3.3698		1.0826
C11	3.5019	1.3746	2.4387	3.2802	2.7186	3.2806	2.5693	1.7417	2.3263	1.0826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.543	H1	C3	N9	124.497
C2	C7	H4	110.582	C2	C7	H5	111.396
C2	C7	H6	110.581	C2	N9	C3	111.405
C2	C11	S8	110.760	C2	C11	H10	128.449
C3	S8	C11	88.260	H4	C7	H5	108.527
H4	C7	H6	107.093	H5	C7	H6	108.529
C7	C2	N9	119.146	C7	C2	C11	126.240
S8	C3	N9	114.960	S8	C11	H10	120.790
N9	C2	C11	114.614

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

using model chemistry: BLYP/cc-pVTZ

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	0.121
2	C	0.105
3	C	-0.077
4	H	0.100
5	H	0.085
6	H	0.100
7	C	-0.268
8	S	0.086
9	N	-0.162
10	H	0.111
11	C	-0.201

	x	y	z	Total
	0.122	-1.162	0.000	1.168
CHELPG
AIM
ESP

<r²>	182.114
(<r²>)^1/2	13.495

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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