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	hartrees
Energy at 0K	-607.942423
Energy at 298.15K	-607.948345
Nuclear repulsion energy	272.353683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3163	1.44
2	A	3165	3132	0.58
3	A	3080	3048	9.91
4	A	3045	3014	8.99
5	A	2981	2950	19.45
6	A	1517	1502	32.56
7	A	1440	1425	43.43
8	A	1430	1415	1.24
9	A	1425	1410	5.48
10	A	1357	1343	1.71
11	A	1318	1304	10.71
12	A	1210	1197	1.79
13	A	1117	1106	3.43
14	A	1020	1009	3.70
15	A	979	969	10.93
16	A	921	912	12.89
17	A	870	861	24.61
18	A	808	800	15.53
19	A	779	771	34.28
20	A	704	697	4.71
21	A	656	650	1.06
22	A	636	629	0.21
23	A	543	538	1.46
24	A	482	477	1.45
25	A	323	319	2.19
26	A	227	225	3.08
27	A	115	113	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.572	2.031	-0.000
C2	-0.953	-0.034	-0.000
C3	0.911	1.164	0.000
H4	-2.884	0.310	0.886
H5	-2.747	-1.235	-0.001
H6	-2.884	0.311	-0.886
C7	-2.446	-0.178	0.000
S8	1.570	-0.451	0.000
N9	-0.395	1.231	-0.000
H10	-0.230	-2.138	-0.000
C11	-0.042	-1.067	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2618	1.0902	4.8585	5.4149	4.8581	4.5851	2.4816	2.1234	4.5424	3.4937
C2	3.2618		2.2157	2.1525	2.1590	2.1525	1.4999	2.5570	1.3825	2.2254	1.3780
C3	1.0902	2.2157		3.9898	4.3745	3.9895	3.6152	1.7439	1.3077	3.4942	2.4265
H4	4.8585	2.1525	3.9898		1.7873	1.7721	1.1025	4.6045	2.7983	3.7180	3.2805
H5	5.4149	2.1590	4.3745	1.7873		1.7873	1.0997	4.3872	3.4080	2.6734	2.7099
H6	4.8581	2.1525	3.9895	1.7721	1.7873		1.1025	4.6047	2.7978	3.7187	3.2809
C7	4.5851	1.4999	3.6152	1.1025	1.0997	1.1025		4.0250	2.4883	2.9587	2.5635
S8	2.4816	2.5570	1.7439	4.6045	4.3872	4.6047	4.0250		2.5861	2.4676	1.7257
N9	2.1234	1.3825	1.3077	2.7983	3.4080	2.7978	2.4883	2.5861		3.3736	2.3255
H10	4.5424	2.2254	3.4942	3.7180	2.6734	3.7187	2.9587	2.4676	3.3736		1.0874
C11	3.4937	1.3780	2.4265	3.2805	2.7099	3.2809	2.5635	1.7257	2.3255	1.0874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.482	H1	C3	N9	124.386
C2	C7	H4	110.679	C2	C7	H5	111.373
C2	C7	H6	110.678	C2	N9	C3	110.871
C2	C11	S8	110.447	C2	C11	H10	128.631
C3	S8	C11	88.751	H4	C7	H5	108.504
H4	C7	H6	106.958	H5	C7	H6	108.507
C7	C2	N9	119.317	C7	C2	C11	125.883
S8	C3	N9	115.132	S8	C11	H10	120.923
N9	C2	C11	114.800

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.146
2	C	0.335
3	C	-0.073
4	H	0.153
5	H	0.135
6	H	0.153
7	C	-0.516
8	S	-0.009
9	N	-0.231
10	H	0.136
11	C	-0.229

	x	y	z	Total
	-0.045	-1.087	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	12.656	-0.193	-0.000
y	-0.193	9.968	0.000
z	-0.000	0.000	5.605

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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