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	hartrees
Energy at 0K	-608.130155
Energy at 298.15K	-608.123595
HF Energy	-608.389381
Nuclear repulsion energy	273.388284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3148	1.86
2	A	3227	3114	0.87
3	A	3128	3018	13.33
4	A	3097	2988	12.25
5	A	3040	2934	21.06
6	A	1568	1514	34.27
7	A	1486	1434	37.66
8	A	1476	1424	5.00
9	A	1476	1424	8.47
10	A	1412	1363	0.72
11	A	1349	1302	13.18
12	A	1252	1208	2.15
13	A	1157	1117	4.57
14	A	1064	1026	3.37
15	A	1017	981	9.58
16	A	945	912	15.64
17	A	879	849	29.87
18	A	827	798	30.14
19	A	826	797	11.49
20	A	745	719	7.02
21	A	670	647	1.57
22	A	659	636	0.48
23	A	555	536	1.77
24	A	493	476	1.97
25	A	332	320	2.16
26	A	234	225	3.00
27	A	125	121	0.36

Atom	x (Å)	y (Å)	z (Å)
H1	1.560	2.023	0.000
C2	-0.948	-0.038	-0.000
C3	0.908	1.160	0.000
H4	-2.872	0.314	0.881
H5	-2.745	-1.222	-0.001
H6	-2.872	0.315	-0.881
C7	-2.441	-0.172	-0.000
S8	1.566	-0.449	-0.000
N9	-0.388	1.223	-0.000
H10	-0.239	-2.126	0.000
C11	-0.047	-1.064	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2464	1.0821	4.8313	5.3907	4.8310	4.5635	2.4723	2.1053	4.5223	3.4806
C2	3.2464		2.2089	2.1451	2.1514	2.1451	1.4984	2.5476	1.3802	2.2052	1.3661
C3	1.0821	2.2089		3.9723	4.3602	3.9722	3.6037	1.7383	1.2968	3.4801	2.4203
H4	4.8313	2.1451	3.9723		1.7753	1.7613	1.0950	4.5887	2.7887	3.6964	3.2647
H5	5.3907	2.1514	4.3602	1.7753		1.7753	1.0924	4.3793	3.3962	2.6639	2.7024
H6	4.8310	2.1451	3.9722	1.7613	1.7753		1.0950	4.5887	2.7883	3.6970	3.2651
C7	4.5635	1.4984	3.6037	1.0950	1.0924	1.0950		4.0161	2.4826	2.9434	2.5545
S8	2.4723	2.5476	1.7383	4.5887	4.3793	4.5887	4.0161		2.5715	2.4636	1.7261
N9	2.1053	1.3802	1.2968	2.7887	3.3962	2.7883	2.4826	2.5715		3.3525	2.3127
H10	4.5223	2.2052	3.4801	3.6964	2.6639	3.6970	2.9434	2.4636	3.3525		1.0789
C11	3.4806	1.3661	2.4203	3.2647	2.7024	3.2651	2.5545	1.7261	2.3127	1.0789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.486	H1	C3	N9	124.227
C2	C7	H4	110.478	C2	C7	H5	111.342
C2	C7	H6	110.476	C2	N9	C3	111.187
C2	C11	S8	110.577	C2	C11	H10	128.317
C3	S8	C11	88.418	H4	C7	H5	108.583
H4	C7	H6	107.254	H5	C7	H6	108.587
C7	C2	N9	118.799	C7	C2	C11	126.670
S8	C3	N9	115.287	S8	C11	H10	121.107
N9	C2	C11	114.531

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

using model chemistry: G4

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	0.141
2	C	0.320
3	C	-0.053
4	H	0.141
5	H	0.122
6	H	0.141
7	C	-0.477
8	S	-0.031
9	N	-0.224
10	H	0.130
11	C	-0.210

	x	y	z	Total
	0.037	-1.113	0.000	1.114
CHELPG
AIM
ESP

<r²>	179.209
(<r²>)^1/2	13.387

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

using model chemistry: G4

States and conformations

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