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	hartrees
Energy at 0K	-608.002903
Energy at 298.15K	-608.008998
Nuclear repulsion energy	273.881113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3140	1.56
2	A	3270	3110	0.95
3	A	3173	3017	12.31
4	A	3146	2992	11.09
5	A	3077	2927	19.92
6	A	1608	1529	35.01
7	A	1524	1449	48.89
8	A	1510	1436	2.94
9	A	1503	1429	7.02
10	A	1438	1368	4.20
11	A	1385	1317	13.82
12	A	1274	1212	1.03
13	A	1181	1123	3.42
14	A	1076	1024	5.45
15	A	1028	977	9.50
16	A	966	918	15.43
17	A	906	862	29.30
18	A	851	810	12.58
19	A	825	785	41.49
20	A	739	703	9.90
21	A	686	652	1.45
22	A	658	626	0.36
23	A	565	538	1.82
24	A	495	470	2.02
25	A	334	318	2.49
26	A	234	223	4.03
27	A	128	121	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	-1.554	2.003	-0.000
C2	0.941	-0.003	-0.001
C3	-0.924	1.151	-0.001
H4	2.865	0.462	-0.771
H5	2.692	-1.204	-0.192
H6	2.834	0.132	0.965
C7	2.412	-0.166	0.000
S8	-1.542	-0.461	0.000
N9	0.369	1.207	0.001
H10	0.308	-2.077	-0.000
C11	0.061	-1.048	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2012	1.0591	4.7428	5.3241	4.8667	4.5199	2.4637	2.0808	4.4843	3.4519
C2	3.2012		2.1935	2.1243	2.1318	2.1296	1.4801	2.5241	1.3388	2.1680	1.3653
C3	1.0591	2.1935		3.9278	4.3197	4.0120	3.5868	1.7260	1.2945	3.4551	2.4098
H4	4.7428	2.1243	3.9278		1.7728	1.7679	1.0929	4.5677	2.7169	3.6852	3.2763
H5	5.3241	2.1318	4.3197	1.7728		1.7732	1.0926	4.3022	3.3538	2.5458	2.6417
H6	4.8667	2.1296	4.0120	1.7679	1.7732		1.0944	4.5194	2.8571	3.4914	3.1636
C7	4.5199	1.4801	3.5868	1.0929	1.0926	1.0944		3.9644	2.4615	2.8425	2.5105
S8	2.4637	2.5241	1.7260	4.5677	4.3022	4.5194	3.9644		2.5362	2.4558	1.7071
N9	2.0808	1.3388	1.2945	2.7169	3.3538	2.8571	2.4615	2.5362		3.2847	2.2759
H10	4.4843	2.1680	3.4551	3.6852	2.5458	3.4914	2.8425	2.4558	3.2847		1.0581
C11	3.4519	1.3653	2.4098	3.2763	2.6417	3.1636	2.5105	1.7071	2.2759	1.0581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	122.591	H1	C3	N9	123.975
C2	C7	H4	110.394	C2	C7	H5	111.018
C2	C7	H6	110.728	C2	N9	C3	112.799
C2	C11	S8	109.978	C2	C11	H10	126.455
C3	S8	C11	89.163	H4	C7	H5	108.411
H4	C7	H6	107.846	H5	C7	H6	108.343
C7	C2	N9	121.588	C7	C2	C11	123.787
S8	C3	N9	113.435	S8	C11	H10	123.567
N9	C2	C11	114.625

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

using model chemistry: HSEh1PBE/6-31G*

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	0.213
2	C	0.292
3	C	-0.172
4	H	0.198
5	H	0.178
6	H	0.198
7	C	-0.570
8	S	0.276
9	N	-0.384
10	H	0.210
11	C	-0.439

	x	y	z	Total
	-0.114	-1.167	0.000	1.173
CHELPG
AIM
ESP

	x	y	z
x	11.611	0.253	0.000
y	0.253	9.368	0.000
z	0.000	0.000	4.904

<r²>	178.583
(<r²>)^1/2	13.363

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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