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	hartrees
Energy at 0K	-605.221647
Energy at 298.15K	-605.227839
HF Energy	-605.221647
Nuclear repulsion energy	272.432746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3131	4.90
2	A	3297	3123	0.60
3	A	3174	3007	7.13
4	A	3114	2949	4.45
5	A	3060	2898	6.59
6	A	1603	1518	12.42
7	A	1547	1465	8.53
8	A	1541	1460	17.45
9	A	1472	1394	6.84
10	A	1461	1384	37.13
11	A	1339	1268	18.96
12	A	1276	1209	2.51
13	A	1197	1134	3.42
14	A	1120	1061	12.61
15	A	1056	1000	10.23
16	A	933	884	11.27
17	A	913	864	32.39
18	A	908	860	56.82
19	A	854	809	6.86
20	A	850	805	16.68
21	A	692	656	2.94
22	A	681	645	0.00
23	A	575	545	3.38
24	A	514	487	3.09
25	A	333	315	3.45
26	A	246	233	6.06
27	A	104	99	0.81

Atom	x (Å)	y (Å)	z (Å)
H1	1.582	2.016	-0.000
C2	-0.959	-0.039	-0.000
C3	0.927	1.160	-0.000
H4	-2.870	0.320	0.885
H5	-2.751	-1.221	-0.000
H6	-2.870	0.321	-0.884
C7	-2.453	-0.170	0.000
S8	1.565	-0.459	0.000
N9	-0.378	1.240	0.000
H10	-0.264	-2.116	-0.000
C11	-0.052	-1.059	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2679	1.0783	4.8456	5.4084	4.8454	4.5893	2.4747	2.1085	4.5254	3.4825
C2	3.2679		2.2343	2.1370	2.1466	2.1370	1.5003	2.5587	1.4045	2.1896	1.3647
C3	1.0783	2.2343		3.9880	4.3808	3.9878	3.6320	1.7398	1.3076	3.4852	2.4252
H4	4.8456	2.1370	3.9880		1.7815	1.7691	1.0942	4.5897	2.7995	3.6758	3.2603
H5	5.4084	2.1466	4.3808	1.7815		1.7815	1.0923	4.3830	3.4180	2.6430	2.7037
H6	4.8454	2.1370	3.9878	1.7691	1.7815		1.0942	4.5898	2.7992	3.6762	3.2605
C7	4.5893	1.5003	3.6320	1.0942	1.0923	1.0942		4.0290	2.5084	2.9291	2.5607
S8	2.4747	2.5587	1.7398	4.5897	4.3830	4.5898	4.0290		2.5813	2.4684	1.7254
N9	2.1085	1.4045	1.3076	2.7995	3.4180	2.7992	2.5084	2.5813		3.3575	2.3221
H10	4.5254	2.1896	3.4852	3.6758	2.6430	3.6762	2.9291	2.4684	3.3575		1.0775
C11	3.4825	1.3647	2.4252	3.2603	2.7037	3.2605	2.5607	1.7254	2.3221	1.0775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.035	H1	C3	N9	123.916
C2	C7	H4	109.919	C2	C7	H5	110.803
C2	C7	H6	109.918	C2	N9	C3	110.891
C2	C11	S8	111.258	C2	C11	H10	127.023
C3	S8	C11	88.836	H4	C7	H5	109.131
H4	C7	H6	107.879	H5	C7	H6	109.133
C7	C2	N9	119.395	C7	C2	C11	126.639
S8	C3	N9	115.049	S8	C11	H10	121.720
N9	C2	C11	113.966

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

using model chemistry: M06-2X/3-21G*

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	0.254
2	C	0.194
3	C	-0.180
4	H	0.231
5	H	0.202
6	H	0.231
7	C	-0.592
8	S	0.383
9	N	-0.488
10	H	0.243
11	C	-0.479

	x	y	z	Total
	0.223	-1.350	0.000	1.368
CHELPG
AIM
ESP

	x	y	z
x	10.896	-0.193	0.000
y	-0.193	8.689	0.000
z	0.000	0.000	4.136

<r²>	180.572
(<r²>)^1/2	13.438

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

using model chemistry: M06-2X/3-21G*

States and conformations

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