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	hartrees
Energy at 0K	-608.368501
Energy at 298.15K	-608.374541
Nuclear repulsion energy	272.494207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3138	1.53
2	A	3245	3108	1.87
3	A	3139	3007	15.75
4	A	3110	2979	15.11
5	A	3054	2925	23.06
6	A	1586	1519	28.07
7	A	1514	1450	29.56
8	A	1506	1443	5.68
9	A	1495	1432	26.16
10	A	1441	1381	1.30
11	A	1360	1303	13.50
12	A	1267	1213	1.63
13	A	1173	1124	4.61
14	A	1080	1034	4.39
15	A	1028	985	8.75
16	A	950	910	16.40
17	A	882	845	30.28
18	A	824	790	11.28
19	A	817	782	37.92
20	A	734	703	7.69
21	A	669	641	2.24
22	A	652	625	0.50
23	A	556	532	2.46
24	A	487	467	1.92
25	A	332	318	2.25
26	A	232	222	3.47
27	A	128	122	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	1.554	2.033	0.000
C2	-0.952	-0.039	-0.000
C3	0.904	1.165	0.000
H4	-2.880	0.309	0.882
H5	-2.749	-1.227	-0.001
H6	-2.880	0.310	-0.882
C7	-2.447	-0.176	-0.000
S8	1.575	-0.450	-0.000
N9	-0.392	1.228	-0.000
H10	-0.242	-2.129	0.000
C11	-0.047	-1.065	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2519	1.0840	4.8389	5.3987	4.8386	4.5703	2.4828	2.1068	4.5329	3.4878
C2	3.2519		2.2129	2.1486	2.1541	2.1485	1.5008	2.5598	1.3848	2.2074	1.3682
C3	1.0840	2.2129		3.9791	4.3670	3.9790	3.6095	1.7487	1.2982	3.4880	2.4253
H4	4.8389	2.1486	3.9791		1.7766	1.7640	1.0961	4.6041	2.7949	3.6987	3.2696
H5	5.3987	2.1541	4.3670	1.7766		1.7766	1.0937	4.3926	3.4028	2.6641	2.7062
H6	4.8386	2.1485	3.9790	1.7640	1.7766		1.0961	4.6041	2.7944	3.6994	3.2700
C7	4.5703	1.5008	3.6095	1.0961	1.0937	1.0961		4.0304	2.4880	2.9452	2.5586
S8	2.4828	2.5598	1.7487	4.6041	4.3926	4.6041	4.0304		2.5851	2.4735	1.7348
N9	2.1068	1.3848	1.2982	2.7949	3.4028	2.7944	2.4880	2.5851		3.3599	2.3188
H10	4.5329	2.2074	3.4880	3.6987	2.6641	3.6994	2.9452	2.4735	3.3599		1.0812
C11	3.4878	1.3682	2.4253	3.2696	2.7062	3.2700	2.5586	1.7348	2.3188	1.0812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.620	H1	C3	N9	124.099
C2	C7	H4	110.692	C2	C7	H5	111.285
C2	C7	H6	110.692	C2	N9	C3	111.094
C2	C11	S8	110.611	C2	C11	H10	128.250
C3	S8	C11	88.249	H4	C7	H5	108.442
H4	C7	H6	107.152	H5	C7	H6	108.444
C7	C2	N9	119.087	C7	C2	C11	126.147
S8	C3	N9	115.281	S8	C11	H10	121.139
N9	C2	C11	114.766

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

using model chemistry: B3LYPultrafine/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	0.182
2	C	0.308
3	C	-0.128
4	H	0.172
5	H	0.152
6	H	0.172
7	C	-0.503
8	S	0.237
9	N	-0.381
10	H	0.175
11	C	-0.386

	x	y	z	Total
	0.096	-1.135	0.000	1.139
CHELPG
AIM
ESP

<r²>	180.275
(<r²>)^1/2	13.427

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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