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	hartrees
Energy at 0K	-606.414836
Energy at 298.15K	-606.421283
HF Energy	-606.414836
Nuclear repulsion energy	274.994687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3101	2.83
2	A	3375	3066	1.82
3	A	3255	2958	23.73
4	A	3236	2940	20.50
5	A	3179	2888	27.89
6	A	1747	1587	53.00
7	A	1640	1490	47.04
8	A	1606	1459	7.67
9	A	1595	1449	6.70
10	A	1542	1401	2.91
11	A	1460	1326	26.74
12	A	1365	1240	1.01
13	A	1256	1141	8.07
14	A	1164	1058	1.78
15	A	1107	1006	5.66
16	A	1018	925	21.31
17	A	954	867	27.45
18	A	923	839	38.44
19	A	891	809	5.69
20	A	842	765	22.92
21	A	720	654	2.80
22	A	705	640	1.15
23	A	591	537	3.29
24	A	514	467	5.98
25	A	357	324	2.64
26	A	248	226	4.94
27	A	157	143	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	-1.547	2.000	-0.000
C2	0.931	-0.011	-0.001
C3	-0.925	1.149	-0.000
H4	2.850	0.476	-0.766
H5	2.702	-1.179	-0.189
H6	2.822	0.150	0.958
C7	2.408	-0.152	0.000
S8	-1.534	-0.460	0.001
N9	0.354	1.200	0.000
H10	0.320	-2.078	-0.001
C11	0.072	-1.055	-0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.1905	1.0538	4.7162	5.3091	4.8402	4.5025	2.4594	2.0616	4.4842	3.4566
C2	3.1905		2.1881	2.1229	2.1298	2.1272	1.4844	2.5048	1.3415	2.1553	1.3518
C3	1.0538	2.1881		3.9104	4.3134	3.9947	3.5781	1.7199	1.2795	3.4582	2.4183
H4	4.7162	2.1229	3.9104		1.7588	1.7546	1.0849	4.5478	2.7101	3.6757	3.2633
H5	5.3091	2.1298	4.3134	1.7588		1.7595	1.0843	4.3002	3.3480	2.5529	2.6397
H6	4.8402	2.1272	3.9947	1.7546	1.7595		1.0864	4.5015	2.8487	3.4852	3.1523
C7	4.5025	1.4844	3.5781	1.0849	1.0843	1.0864		3.9539	2.4598	2.8407	2.5048
S8	2.4594	2.5048	1.7199	4.5478	4.3002	4.5015	3.9539		2.5134	2.4603	1.7121
N9	2.0616	1.3415	1.2795	2.7101	3.3480	2.8487	2.4598	2.5134		3.2781	2.2725
H10	4.4842	2.1553	3.4582	3.6757	2.5529	3.4852	2.8407	2.4603	3.2781		1.0527
C11	3.4566	1.3518	2.4183	3.2633	2.6397	3.1523	2.5048	1.7121	2.2725	1.0527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	123.108	H1	C3	N9	123.857
C2	C7	H4	110.469	C2	C7	H5	111.064
C2	C7	H6	110.728	C2	N9	C3	113.170
C2	C11	S8	109.115	C2	C11	H10	126.925
C3	S8	C11	89.604	H4	C7	H5	108.350
H4	C7	H6	107.819	H5	C7	H6	108.304
C7	C2	N9	120.940	C7	C2	C11	123.984
S8	C3	N9	113.035	S8	C11	H10	123.959
N9	C2	C11	115.076

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

using model chemistry: HF/TZVP

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	0.145
2	C	-0.001
3	C	-0.084
4	H	0.107
5	H	0.093
6	H	0.107
7	C	-0.353
8	S	0.074
9	N	-0.071
10	H	0.167
11	C	-0.184

	x	y	z	Total
	-0.161	-1.145	-0.001	1.156
CHELPG
AIM
ESP

	x	y	z
x	11.603	0.459	0.000
y	0.459	9.668	0.000
z	0.000	0.000	6.083

<r²>	178.279
(<r²>)^1/2	13.352

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

using model chemistry: HF/TZVP

States and conformations

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