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	hartrees
Energy at 0K	-608.496237
Energy at 298.15K	-608.502319
HF Energy	-608.496237
Nuclear repulsion energy	273.774415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3142	1.39
2	A	3213	3111	1.14
3	A	3117	3018	15.89
4	A	3085	2987	14.12
5	A	3031	2935	23.41
6	A	1559	1509	28.02
7	A	1491	1444	25.06
8	A	1488	1441	5.88
9	A	1460	1413	26.69
10	A	1416	1371	2.00
11	A	1342	1300	13.30
12	A	1250	1210	1.06
13	A	1157	1120	4.46
14	A	1061	1027	1.93
15	A	1015	983	7.80
16	A	941	911	15.59
17	A	886	858	27.79
18	A	830	804	10.64
19	A	819	793	39.37
20	A	739	716	8.53
21	A	671	650	1.08
22	A	650	630	0.28
23	A	553	536	1.40
24	A	491	475	2.46
25	A	327	316	2.32
26	A	232	225	3.95
27	A	127	123	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.552	2.022	0.000
C2	-0.950	-0.044	0.000
C3	0.902	1.157	0.000
H4	-2.865	0.315	0.882
H5	-2.749	-1.219	-0.001
H6	-2.865	0.317	-0.880
C7	-2.443	-0.173	0.000
S8	1.569	-0.445	-0.000
N9	-0.390	1.222	0.000
H10	-0.233	-2.124	0.000
C11	-0.045	-1.063	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2455	1.0819	4.8165	5.3858	4.8158	4.5583	2.4672	2.1002	4.5143	3.4735
C2	3.2455		2.2080	2.1379	2.1484	2.1378	1.4979	2.5511	1.3852	2.1999	1.3626
C3	1.0819	2.2080		3.9590	4.3564	3.9585	3.5996	1.7356	1.2934	3.4723	2.4133
H4	4.8165	2.1379	3.9590		1.7738	1.7611	1.0922	4.5839	2.7794	3.6946	3.2597
H5	5.3858	2.1484	4.3564	1.7738		1.7739	1.0902	4.3869	3.3953	2.6735	2.7087
H6	4.8158	2.1378	3.9585	1.7611	1.7739		1.0922	4.5843	2.7784	3.6960	3.2605
C7	4.5583	1.4979	3.5996	1.0922	1.0902	1.0922		4.0210	2.4823	2.9476	2.5575
S8	2.4672	2.5511	1.7356	4.5839	4.3869	4.5843	4.0210		2.5724	2.4633	1.7280
N9	2.1002	1.3852	1.2934	2.7794	3.3953	2.7784	2.4823	2.5724		3.3502	2.3108
H10	4.5143	2.1999	3.4723	3.6946	2.6735	3.6960	2.9476	2.4633	3.3502		1.0782
C11	3.4735	1.3626	2.4133	3.2597	2.7087	3.2605	2.5575	1.7280	2.3108	1.0782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.461	H1	C3	N9	124.052
C2	C7	H4	110.276	C2	C7	H5	111.247
C2	C7	H6	110.274	C2	N9	C3	110.987
C2	C11	S8	110.711	C2	C11	H10	128.286
C3	S8	C11	88.336	H4	C7	H5	108.740
H4	C7	H6	107.460	H5	C7	H6	108.745
C7	C2	N9	118.802	C7	C2	C11	126.718
S8	C3	N9	115.487	S8	C11	H10	121.004
N9	C2	C11	114.480

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

using model chemistry: TPSSh/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	0.122
2	C	0.100
3	C	-0.049
4	H	0.087
5	H	0.070
6	H	0.087
7	C	-0.195
8	S	0.056
9	N	-0.195
10	H	0.110
11	C	-0.193

	x	y	z
x	13.037	-0.216	-0.000
y	-0.216	10.465	0.000
z	-0.000	0.000	6.083

<r²>	178.977
(<r²>)^1/2	13.378

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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