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	hartrees
Energy at 0K	-608.485061
Energy at 298.15K	-608.491178
HF Energy	-608.485061
Nuclear repulsion energy	274.171618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3131	1.29
2	A	3216	3096	0.56
3	A	3118	3001	13.84
4	A	3089	2973	11.63
5	A	3038	2924	21.58
6	A	1561	1503	35.43
7	A	1485	1430	26.26
8	A	1479	1424	6.56
9	A	1462	1407	21.37
10	A	1416	1363	3.07
11	A	1344	1294	13.75
12	A	1254	1207	0.82
13	A	1162	1119	4.10
14	A	1066	1026	2.22
15	A	1017	979	7.35
16	A	950	914	14.75
17	A	883	850	30.01
18	A	831	800	8.81
19	A	827	796	37.82
20	A	747	719	9.01
21	A	674	649	1.33
22	A	662	638	0.06
23	A	558	537	1.07
24	A	498	479	3.07
25	A	338	325	2.74
26	A	235	226	4.27
27	A	134	129	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.568	2.015	0.001
C2	-0.947	-0.037	0.000
C3	0.916	1.155	0.001
H4	-2.862	0.321	0.878
H5	-2.744	-1.210	-0.000
H6	-2.862	0.321	-0.879
C7	-2.437	-0.166	-0.000
S8	1.557	-0.450	-0.001
N9	-0.380	1.220	-0.000
H10	-0.245	-2.122	0.002
C11	-0.048	-1.063	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2457	1.0796	4.8232	5.3849	4.8234	4.5599	2.4651	2.1037	4.5169	3.4769
C2	3.2457		2.2113	2.1372	2.1464	2.1373	1.4953	2.5376	1.3786	2.2000	1.3643
C3	1.0796	2.2113		3.9672	4.3577	3.9675	3.6033	1.7276	1.2974	3.4761	2.4184
H4	4.8232	2.1372	3.9672		1.7699	1.7575	1.0910	4.5711	2.7823	3.6859	3.2565
H5	5.3849	2.1464	4.3577	1.7699		1.7699	1.0890	4.3676	3.3906	2.6598	2.6998
H6	4.8234	2.1373	3.9675	1.7575	1.7699		1.0910	4.5706	2.7822	3.6866	3.2570
C7	4.5599	1.4953	3.6033	1.0910	1.0890	1.0910		4.0036	2.4800	2.9374	2.5515
S8	2.4651	2.5376	1.7276	4.5711	4.3676	4.5706	4.0036		2.5570	2.4582	1.7183
N9	2.1037	1.3786	1.2974	2.7823	3.3906	2.7822	2.4800	2.5570		3.3443	2.3070
H10	4.5169	2.2000	3.4761	3.6859	2.6598	3.6866	2.9374	2.4582	3.3443		1.0767
C11	3.4769	1.3643	2.4184	3.2565	2.6998	3.2570	2.5515	1.7183	2.3070	1.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.091	H1	C3	N9	124.254
C2	C7	H4	110.479	C2	C7	H5	111.347
C2	C7	H6	110.481	C2	N9	C3	111.409
C2	C11	S8	110.284	C2	C11	H10	128.260
C3	S8	C11	89.144	H4	C7	H5	108.555
H4	C7	H6	107.301	H5	C7	H6	108.558
C7	C2	N9	119.243	C7	C2	C11	126.250
S8	C3	N9	114.655	S8	C11	H10	121.456
N9	C2	C11	114.507

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

using model chemistry: B3LYP/Def2TZVPP

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	0.132
2	C	0.058
3	C	-0.028
4	H	0.098
5	H	0.077
6	H	0.098
7	C	-0.231
8	S	0.040
9	N	-0.245
10	H	0.121
11	C	-0.120

	x	y	z	Total
	0.212	-1.280	0.000	1.298
CHELPG
AIM
ESP

	x	y	z
x	13.080	-0.239	0.000
y	-0.239	10.649	0.000
z	0.000	0.000	6.624

<r²>	178.916
(<r²>)^1/2	13.376

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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