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	hartrees
Energy at 0K	-607.921414
Energy at 298.15K	-607.927303
Nuclear repulsion energy	271.490348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3152	1.19
2	A	3178	3125	1.28
3	A	3085	3034	11.95
4	A	3053	3003	11.43
5	A	2991	2941	21.21
6	A	1534	1508	26.79
7	A	1465	1440	38.93
8	A	1457	1433	6.75
9	A	1453	1429	14.96
10	A	1388	1365	2.22
11	A	1328	1306	11.37
12	A	1226	1206	1.16
13	A	1136	1118	3.38
14	A	1038	1021	5.10
15	A	992	975	10.05
16	A	926	911	14.07
17	A	872	857	25.50
18	A	805	791	15.79
19	A	770	758	44.25
20	A	693	681	5.17
21	A	654	643	1.86
22	A	629	619	0.19
23	A	544	535	2.17
24	A	477	469	1.31
25	A	323	317	2.32
26	A	225	222	3.65
27	A	119	117	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.565	2.042	0.001
C2	-0.957	-0.035	-0.000
C3	0.907	1.170	0.000
H4	-2.892	0.304	0.888
H5	-2.750	-1.242	-0.001
H6	-2.892	0.305	-0.888
C7	-2.451	-0.182	-0.000
S8	1.579	-0.451	-0.000
N9	-0.400	1.235	-0.000
H10	-0.234	-2.141	0.001
C11	-0.042	-1.068	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2666	1.0921	4.8652	5.4219	4.8651	4.5908	2.4930	2.1242	4.5528	3.5005
C2	3.2666		2.2192	2.1560	2.1614	2.1560	1.5019	2.5693	1.3863	2.2267	1.3799
C3	1.0921	2.2192		3.9960	4.3804	3.9960	3.6202	1.7551	1.3084	3.5019	2.4312
H4	4.8652	2.1560	3.9960		1.7887	1.7752	1.1039	4.6202	2.8043	3.7192	3.2852
H5	5.4219	2.1614	4.3804	1.7887		1.7888	1.1012	4.3999	3.4138	2.6719	2.7132
H6	4.8651	2.1560	3.9960	1.7752	1.7888		1.1039	4.6201	2.8039	3.7200	3.2857
C7	4.5908	1.5019	3.6202	1.1039	1.1012	1.1039		4.0391	2.4930	2.9592	2.5672
S8	2.4930	2.5693	1.7551	4.6202	4.3999	4.6201	4.0391		2.5995	2.4776	1.7342
N9	2.1242	1.3863	1.3084	2.8043	3.4138	2.8039	2.4930	2.5995		3.3796	2.3305
H10	4.5528	2.2267	3.5019	3.7192	2.6719	3.7200	2.9592	2.4776	3.3796		1.0896
C11	3.5005	1.3799	2.4312	3.2852	2.7132	3.2857	2.5672	1.7342	2.3305	1.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.439	H1	C3	N9	124.231
C2	C7	H4	110.736	C2	C7	H5	111.329
C2	C7	H6	110.736	C2	N9	C3	110.856
C2	C11	S8	110.676	C2	C11	H10	128.367
C3	S8	C11	88.333	H4	C7	H5	108.425
H4	C7	H6	107.044	H5	C7	H6	108.428
C7	C2	N9	119.296	C7	C2	C11	125.899
S8	C3	N9	115.330	S8	C11	H10	120.957
N9	C2	C11	114.805

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.191
2	C	0.304
3	C	-0.168
4	H	0.187
5	H	0.167
6	H	0.187
7	C	-0.552
8	S	0.260
9	N	-0.353
10	H	0.184
11	C	-0.407

	x	y	z	Total
	0.009	-1.107	0.000	1.107
CHELPG
AIM
ESP

	x	y	z
x	12.179	-0.233	0.000
y	-0.233	9.695	-0.000
z	0.000	-0.000	4.959

<r²>	181.206
(<r²>)^1/2	13.461

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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