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	hartrees
Energy at 0K	-606.361284
Energy at 298.15K	-606.367735
Nuclear repulsion energy	275.632013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3416	3093	3.22
2	A	3374	3055	3.47
3	A	3260	2952	21.91
4	A	3239	2933	20.02
5	A	3178	2877	26.98
6	A	1751	1586	53.17
7	A	1641	1486	37.30
8	A	1604	1452	6.90
9	A	1594	1443	4.41
10	A	1538	1393	1.82
11	A	1464	1325	25.81
12	A	1362	1233	1.56
13	A	1253	1134	7.01
14	A	1163	1053	3.43
15	A	1103	999	6.90
16	A	1016	920	23.14
17	A	970	878	21.56
18	A	928	841	36.10
19	A	901	816	6.87
20	A	851	771	18.42
21	A	723	654	1.81
22	A	716	648	1.73
23	A	591	535	2.48
24	A	521	472	4.36
25	A	353	320	2.30
26	A	251	228	3.68
27	A	155	141	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	1.539	2.007	0.000
C2	-0.936	-0.048	-0.000
C3	0.899	1.145	0.000
H4	-2.844	0.328	0.876
H5	-2.743	-1.198	-0.001
H6	-2.844	0.329	-0.875
C7	-2.429	-0.161	-0.000
S8	1.555	-0.444	-0.000
N9	-0.371	1.213	0.000
H10	-0.256	-2.110	0.000
C11	-0.055	-1.060	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2163	1.0731	4.7744	5.3486	4.7741	4.5216	2.4512	2.0680	4.4913	3.4564
C2	3.2163		2.1887	2.1331	2.1425	2.1330	1.4977	2.5216	1.3816	2.1713	1.3415
C3	1.0731	2.1887		3.9304	4.3311	3.9302	3.5756	1.7190	1.2720	3.4542	2.4028
H4	4.7744	2.1331	3.9304		1.7627	1.7506	1.0854	4.5510	2.7690	3.6615	3.2357
H5	5.3486	2.1425	4.3311	1.7627		1.7627	1.0836	4.3633	3.3826	2.6486	2.6912
H6	4.7741	2.1330	3.9302	1.7506	1.7627		1.0854	4.5511	2.7686	3.6623	3.2362
C7	4.5216	1.4977	3.5756	1.0854	1.0836	1.0854		3.9937	2.4749	2.9188	2.5382
S8	2.4512	2.5216	1.7190	4.5510	4.3633	4.5511	3.9937		2.5404	2.4606	1.7237
N9	2.0680	1.3816	1.2720	2.7690	3.3826	2.7686	2.4749	2.5404		3.3251	2.2948
H10	4.4913	2.1713	3.4542	3.6615	2.6486	3.6623	2.9188	2.4606	3.3251		1.0692
C11	3.4564	1.3415	2.4028	3.2357	2.6912	3.2362	2.5382	1.7237	2.2948	1.0692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.024	H1	C3	N9	123.509
C2	C7	H4	110.314	C2	C7	H5	111.183
C2	C7	H6	110.313	C2	N9	C3	111.073
C2	C11	S8	110.085	C2	C11	H10	128.151
C3	S8	C11	88.526	H4	C7	H5	108.717
H4	C7	H6	107.497	H5	C7	H6	108.720
C7	C2	N9	118.477	C7	C2	C11	126.674
S8	C3	N9	115.467	S8	C11	H10	121.763
N9	C2	C11	114.848

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

using model chemistry: HF/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	0.186
2	C	0.272
3	C	-0.073
4	H	0.159
5	H	0.143
6	H	0.159
7	C	-0.462
8	S	0.027
9	N	-0.289
10	H	0.180
11	C	-0.300

	x	y	z	Total
	0.082	-1.067	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	11.345	-0.326	0.000
y	-0.326	9.184	0.000
z	0.000	0.000	5.472

<r²>	177.194
(<r²>)^1/2	13.311

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

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

States and conformations

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