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	hartrees
Energy at 0K	-45.658126
Energy at 298.15K	-45.664117
Nuclear repulsion energy	109.053987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3136	2.36
2	A	3203	3105	3.43
3	A	3109	3014	24.24
4	A	3082	2988	23.03
5	A	3023	2931	33.90
6	A	1548	1501	26.39
7	A	1489	1444	28.46
8	A	1486	1441	7.14
9	A	1456	1412	32.39
10	A	1416	1373	2.36
11	A	1333	1292	14.60
12	A	1248	1210	1.19
13	A	1152	1117	5.53
14	A	1058	1025	2.05
15	A	1008	977	7.04
16	A	931	902	17.34
17	A	868	842	29.92
18	A	813	788	9.80
19	A	812	787	47.09
20	A	725	702	11.69
21	A	660	640	2.10
22	A	641	621	0.24
23	A	546	529	2.17
24	A	478	463	2.17
25	A	324	314	2.49
26	A	228	221	4.31
27	A	128	124	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	-2.114	-1.709	-0.000
C2	0.657	0.025	-0.000
C3	-1.354	-0.931	-0.000
H4	2.531	-0.577	0.885
H5	2.607	0.966	-0.001
H6	2.530	-0.578	-0.884
C7	2.168	-0.038	0.000
S8	-1.812	0.770	0.000
N9	-0.070	-1.165	-0.000
H10	0.225	2.201	-0.000
C11	-0.109	1.169	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2682	1.0872	4.8614	5.4257	4.8609	4.5963	2.4975	2.1155	4.5557	3.5078
C2	3.2682		2.2266	2.1579	2.1653	2.1579	1.5126	2.5791	1.3936	2.2185	1.3770
C3	1.0872	2.2266		4.0001	4.3919	3.9997	3.6338	1.7619	1.3060	3.5074	2.4419
H4	4.8614	2.1579	4.0001		1.7807	1.7684	1.0977	4.6324	2.8085	3.7173	3.2863
H5	5.4257	2.1653	4.3919	1.7807		1.7807	1.0955	4.4234	3.4207	2.6832	2.7232
H6	4.8609	2.1579	3.9997	1.7684	1.7807		1.0977	4.6326	2.8080	3.7179	3.2867
C7	4.5963	1.5126	3.6338	1.0977	1.0955	1.0977		4.0615	2.5052	2.9645	2.5771
S8	2.4975	2.5791	1.7619	4.6324	4.4234	4.6326	4.0615		2.6042	2.4891	1.7496
N9	2.1155	1.3936	1.3060	2.8085	3.4207	2.8080	2.5052	2.6042		3.3784	2.3344
H10	4.5557	2.2185	3.5074	3.7173	2.6832	3.7179	2.9645	2.4891	3.3784		1.0840
C11	3.5078	1.3770	2.4419	3.2863	2.7232	3.2867	2.5771	1.7496	2.3344	1.0840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.626	H1	C3	N9	123.999
C2	C7	H4	110.515	C2	C7	H5	111.238
C2	C7	H6	110.513	C2	N9	C3	111.093
C2	C11	S8	110.591	C2	C11	H10	128.307
C3	S8	C11	88.118	H4	C7	H5	108.568
H4	C7	H6	107.322	H5	C7	H6	108.569
C7	C2	N9	119.027	C7	C2	C11	126.150
S8	C3	N9	115.375	S8	C11	H10	121.102
N9	C2	C11	114.822

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

using model chemistry: B3LYP/CEP-121G*

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	0.217
2	C	0.038
3	C	-0.239
4	H	0.182
5	H	0.173
6	H	0.182
7	C	-0.655
8	S	0.028
9	N	0.072
10	H	0.244
11	C	-0.241

	x	y	z	Total
	-0.018	1.204	0.000	1.204
CHELPG
AIM
ESP

	x	y	z
x	12.659	-0.578	0.001
y	-0.578	10.552	-0.002
z	0.001	-0.002	5.921

<r²>	127.511
(<r²>)^1/2	11.292

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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