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	hartrees
Energy at 0K	-606.438985
Energy at 298.15K	-606.445464
Nuclear repulsion energy	275.784715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3404	3098	2.76
2	A	3362	3060	2.86
3	A	3245	2953	23.39
4	A	3223	2933	20.90
5	A	3170	2885	27.96
6	A	1741	1584	56.14
7	A	1628	1482	37.08
8	A	1603	1459	7.34
9	A	1593	1450	5.89
10	A	1539	1401	2.23
11	A	1460	1329	26.96
12	A	1362	1240	1.03
13	A	1255	1142	7.19
14	A	1165	1060	2.67
15	A	1104	1005	5.77
16	A	1018	926	22.18
17	A	968	881	25.84
18	A	928	845	35.96
19	A	900	819	6.08
20	A	850	773	22.91
21	A	723	658	1.72
22	A	717	653	0.91
23	A	592	539	2.09
24	A	522	475	5.87
25	A	356	324	2.58
26	A	251	229	4.65
27	A	158	144	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.535	2.007	-0.001
C2	-0.937	-0.047	-0.000
C3	0.898	1.145	-0.000
H4	-2.841	0.327	0.875
H5	-2.741	-1.196	-0.001
H6	-2.842	0.328	-0.873
C7	-2.428	-0.161	0.000
S8	1.555	-0.444	0.000
N9	-0.371	1.211	-0.000
H10	-0.259	-2.107	-0.001
C11	-0.056	-1.059	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2140	1.0715	4.7688	5.3425	4.7681	4.5172	2.4509	2.0655	4.4881	3.4540
C2	3.2140		2.1885	2.1288	2.1387	2.1288	1.4954	2.5227	1.3798	2.1682	1.3414
C3	1.0715	2.1885		3.9268	4.3272	3.9266	3.5735	1.7191	1.2711	3.4519	2.4017
H4	4.7688	2.1288	3.9268		1.7594	1.7479	1.0833	4.5477	2.7658	3.6544	3.2316
H5	5.3425	2.1387	4.3272	1.7594		1.7594	1.0814	4.3606	3.3780	2.6432	2.6882
H6	4.7681	2.1288	3.9266	1.7479	1.7594		1.0833	4.5481	2.7652	3.6551	3.2321
C7	4.5172	1.4954	3.5735	1.0833	1.0814	1.0833		3.9924	2.4726	2.9136	2.5362
S8	2.4509	2.5227	1.7191	4.5477	4.3606	4.5481	3.9924		2.5391	2.4608	1.7239
N9	2.0655	1.3798	1.2711	2.7658	3.3780	2.7652	2.4726	2.5391		3.3200	2.2919
H10	4.4881	2.1682	3.4519	3.6544	2.6432	3.6551	2.9136	2.4608	3.3200		1.0676
C11	3.4540	1.3414	2.4017	3.2316	2.6882	3.2321	2.5362	1.7239	2.2919	1.0676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.110	H1	C3	N9	123.472
C2	C7	H4	110.263	C2	C7	H5	111.179
C2	C7	H6	110.265	C2	N9	C3	111.226
C2	C11	S8	110.147	C2	C11	H10	127.971
C3	S8	C11	88.464	H4	C7	H5	108.735
H4	C7	H6	107.566	H5	C7	H6	108.739
C7	C2	N9	118.574	C7	C2	C11	126.681
S8	C3	N9	115.418	S8	C11	H10	121.882
N9	C2	C11	114.745

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

using model chemistry: HF/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	CHELPG	AIM	ESP
1	H	0.181	0.116	0.065	0.165
2	C	0.096	0.490	0.595	0.616
3	C	-0.058	0.210	0.700	0.119
4	H	0.107	0.134	-0.020	0.195
5	H	0.094	0.085	-0.043	0.146
6	H	0.107	0.135	-0.020	0.195
7	C	-0.259	-0.430	0.200	-0.668
8	S	0.026	-0.049	0.232	-0.020
9	N	-0.223	-0.549	-1.512	-0.547
10	H	0.187	0.223	0.051	0.260
11	C	-0.258	-0.365	-0.261	-0.462

	x	y	z	Total
	0.129	-1.101	-0.000	1.108
CHELPG
AIM	-1.529	1.186	-0.000	1.935
ESP	0.136	-1.025	-0.000	1.034

	x	y	z
x	11.978	-0.337	0.000
y	-0.337	9.747	0.000
z	0.000	0.000	5.929

<r²>	177.280
(<r²>)^1/2	13.315

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

using model chemistry: HF/cc-pVTZ

States and conformations

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