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	hartrees
Energy at 0K	-604.789075
Energy at 298.15K	-604.794905
Nuclear repulsion energy	266.464885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3205	2.18
2	A	3208	3179	0.93
3	A	3085	3057	7.96
4	A	3049	3021	9.13
5	A	2991	2964	13.20
6	A	1539	1525	8.97
7	A	1497	1484	8.77
8	A	1482	1469	15.59
9	A	1445	1432	50.34
10	A	1413	1400	13.30
11	A	1268	1256	10.65
12	A	1189	1178	5.11
13	A	1135	1124	3.55
14	A	1074	1064	11.87
15	A	1018	1009	13.59
16	A	870	862	7.71
17	A	813	806	31.47
18	A	807	800	74.06
19	A	755	749	0.89
20	A	740	733	14.67
21	A	638	633	0.35
22	A	576	571	12.86
23	A	521	516	13.81
24	A	462	458	3.47
25	A	317	314	2.09
26	A	227	224	4.62
27	A	111	110	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.541	2.097	0.000
C2	-0.978	-0.049	-0.000
C3	0.884	1.232	0.000
H4	-2.906	0.288	0.892
H5	-2.762	-1.263	-0.001
H6	-2.906	0.289	-0.891
C7	-2.475	-0.200	0.000
S8	1.628	-0.467	-0.000
N9	-0.419	1.250	0.000
H10	-0.266	-2.142	-0.000
C11	-0.067	-1.075	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3090	1.0864	4.8831	5.4598	4.8828	4.6269	2.5658	2.1358	4.6081	3.5564
C2	3.3090		2.2597	2.1512	2.1584	2.1511	1.5051	2.6397	1.4133	2.2107	1.3718
C3	1.0864	2.2597		4.0062	4.4181	4.0059	3.6516	1.8553	1.3031	3.5645	2.4953
H4	4.8831	2.1512	4.0062		1.7959	1.7833	1.1044	4.6828	2.8113	3.6973	3.2730
H5	5.4598	2.1584	4.4181	1.7959		1.7960	1.1013	4.4621	3.4356	2.6457	2.7012
H6	4.8828	2.1511	4.0059	1.7833	1.7960		1.1044	4.6830	2.8110	3.6977	3.2733
C7	4.6269	1.5051	3.6516	1.1044	1.1013	1.1044		4.1124	2.5156	2.9410	2.5619
S8	2.5658	2.6397	1.8553	4.6828	4.4621	4.6830	4.1124		2.6721	2.5287	1.8014
N9	2.1358	1.4133	1.3031	2.8113	3.4356	2.8110	2.5156	2.6721		3.3947	2.3508
H10	4.6081	2.2107	3.5645	3.6973	2.6457	3.6977	2.9410	2.5287	3.3947		1.0854
C11	3.5564	1.3718	2.4953	3.2730	2.7012	3.2733	2.5619	1.8014	2.3508	1.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.101	H1	C3	N9	126.470
C2	C7	H4	110.100	C2	C7	H5	110.862
C2	C7	H6	110.098	C2	N9	C3	112.519
C2	C11	S8	111.872	C2	C11	H10	127.852
C3	S8	C11	86.048	H4	C7	H5	109.018
H4	C7	H6	107.672	H5	C7	H6	109.020
C7	C2	N9	119.055	C7	C2	C11	125.811
S8	C3	N9	114.428	S8	C11	H10	120.276
N9	C2	C11	115.134

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

using model chemistry: PBEPBE/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	0.256
2	C	0.265
3	C	-0.259
4	H	0.237
5	H	0.212
6	H	0.237
7	C	-0.639
8	S	0.483
9	N	-0.439
10	H	0.240
11	C	-0.593

	x	y	z	Total
	-0.386	-0.888	0.000	0.969
CHELPG
AIM
ESP

	x	y	z
x	11.762	-0.243	-0.000
y	-0.243	9.249	0.000
z	-0.000	0.000	4.044

<r²>	186.974
(<r²>)^1/2	13.674

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

using model chemistry: PBEPBE/3-21G

States and conformations

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