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	hartrees
Energy at 0K	-601.360537
Energy at 298.15K	-601.366231
Nuclear repulsion energy	267.685017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3496	3120	11.56
2	A	3483	3108	0.24
3	A	3456	3084	0.19
4	A	3454	3083	9.08
5	A	3304	2949	0.86
6	A	1697	1514	4.74
7	A	1662	1483	3.26
8	A	1656	1478	4.95
9	A	1563	1395	2.46
10	A	1530	1365	17.56
11	A	1377	1229	15.37
12	A	1308	1167	0.46
13	A	1234	1101	3.86
14	A	1145	1022	6.39
15	A	1088	971	11.10
16	A	971	867	12.42
17	A	938	837	1.03
18	A	898	801	7.77
19	A	847	755	17.73
20	A	814	726	1.11
21	A	714	637	1.05
22	A	627	559	0.12
23	A	585	522	2.35
24	A	479	428	0.29
25	A	327	292	2.13
26	A	237	212	3.08
27	A	88	78	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	1.604	2.037	0.000
C2	-0.966	-0.045	0.000
C3	0.932	1.167	0.000
H4	-2.926	0.291	0.891
H5	-2.776	-1.255	-0.000
H6	-2.926	0.292	-0.890
C7	-2.491	-0.192	0.000
S8	1.597	-0.466	-0.000
N9	-0.403	1.294	0.000
H10	-0.258	-2.139	0.000
C11	-0.049	-1.066	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3074	1.0990	4.9355	5.4786	4.9353	4.6616	2.5032	2.1402	4.5724	3.5158
C2	3.3074		2.2524	2.1790	2.1768	2.1790	1.5316	2.5970	1.4524	2.2104	1.3728
C3	1.0990	2.2524		4.0556	4.4289	4.0555	3.6828	1.7629	1.3419	3.5138	2.4392
H4	4.9355	2.1790	4.0556		1.7905	1.7812	1.1029	4.6713	2.8571	3.7170	3.3038
H5	5.4786	2.1768	4.4289	1.7905		1.7905	1.1004	4.4431	3.4819	2.6686	2.7338
H6	4.9353	2.1790	4.0555	1.7812	1.7905		1.1029	4.6714	2.8567	3.7176	3.3042
C7	4.6616	1.5316	3.6828	1.1029	1.1004	1.1029		4.0964	2.5620	2.9624	2.5938
S8	2.5032	2.5970	1.7629	4.6713	4.4431	4.6714	4.0964		2.6642	2.4978	1.7513
N9	2.1402	1.4524	1.3419	2.8571	3.4819	2.8567	2.5620	2.6642		3.4361	2.3867
H10	4.5724	2.2104	3.5138	3.7170	2.6686	3.7176	2.9624	2.4978	3.4361		1.0931
C11	3.5158	1.3728	2.4392	3.3038	2.7338	3.3042	2.5938	1.7513	2.3867	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.225	H1	C3	N9	122.208
C2	C7	H4	110.552	C2	C7	H5	110.522
C2	C7	H6	110.551	C2	N9	C3	107.359
C2	C11	S8	111.895	C2	C11	H10	127.012
C3	S8	C11	87.908	H4	C7	H5	108.712
H4	C7	H6	107.713	H5	C7	H6	108.713
C7	C2	N9	118.289	C7	C2	C11	126.441
S8	C3	N9	117.567	S8	C11	H10	121.093
N9	C2	C11	115.271

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

using model chemistry: B3LYP/STO-3G

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	0.093
2	C	0.049
3	C	-0.105
4	H	0.088
5	H	0.080
6	H	0.088
7	C	-0.222
8	S	0.282
9	N	-0.234
10	H	0.089
11	C	-0.208

	x	y	z	Total
	1.052	-1.658	-0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	7.047	0.192	-0.000
y	0.192	5.716	0.000
z	-0.000	0.000	1.755

<r²>	183.765
(<r²>)^1/2	13.556

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

using model chemistry: B3LYP/STO-3G

States and conformations

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