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	hartrees
Energy at 0K	-608.476918
Energy at 298.15K	-608.483032
Nuclear repulsion energy	274.179229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3139	1.30
2	A	3212	3106	0.31
3	A	3111	3009	13.45
4	A	3082	2980	10.92
5	A	3031	2931	21.34
6	A	1559	1508	36.15
7	A	1487	1438	28.10
8	A	1480	1431	6.94
9	A	1461	1413	21.89
10	A	1416	1369	2.94
11	A	1344	1299	12.87
12	A	1254	1212	0.87
13	A	1162	1123	4.11
14	A	1063	1028	2.03
15	A	1016	983	7.02
16	A	949	917	14.12
17	A	884	854	29.73
18	A	832	804	9.47
19	A	825	798	38.78
20	A	744	719	10.22
21	A	674	652	1.35
22	A	658	637	0.09
23	A	558	540	0.94
24	A	496	479	2.63
25	A	337	326	2.80
26	A	233	226	4.37
27	A	132	127	0.50

Atom	x (Å)	y (Å)	z (Å)
H1	-1.561	2.016	-0.000
C2	0.948	-0.037	0.000
C3	-0.911	1.154	-0.000
H4	2.865	0.317	-0.878
H5	2.743	-1.214	0.000
H6	2.865	0.318	0.878
C7	2.437	-0.169	0.000
S8	-1.560	-0.448	0.000
N9	0.383	1.219	0.000
H10	0.240	-2.120	-0.001
C11	0.046	-1.061	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2415	1.0795	4.8210	5.3808	4.8210	4.5563	2.4645	2.1011	4.5117	3.4719
C2	3.2415		2.2077	2.1380	2.1465	2.1380	1.4954	2.5409	1.3766	2.2004	1.3650
C3	1.0795	2.2077		3.9661	4.3542	3.9661	3.6006	1.7282	1.2962	3.4709	2.4134
H4	4.8210	2.1380	3.9661		1.7693	1.7563	1.0910	4.5751	2.7826	3.6875	3.2583
H5	5.3808	2.1465	4.3542	1.7693		1.7693	1.0885	4.3699	3.3890	2.6614	2.7011
H6	4.8210	2.1380	3.9661	1.7563	1.7693		1.0910	4.5750	2.7823	3.6881	3.2587
C7	4.5563	1.4954	3.6006	1.0910	1.0885	1.0910		4.0067	2.4791	2.9384	2.5525
S8	2.4645	2.5409	1.7282	4.5751	4.3699	4.5750	4.0067		2.5598	2.4568	1.7187
N9	2.1011	1.3766	1.2962	2.7826	3.3890	2.7823	2.4791	2.5598		3.3421	2.3050
H10	4.5117	2.2004	3.4709	3.6875	2.6614	3.6881	2.9384	2.4568	3.3421		1.0766
C11	3.4719	1.3650	2.4134	3.2583	2.7011	3.2587	2.5525	1.7187	2.3050	1.0766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.997	H1	C3	N9	124.107
C2	C7	H4	110.532	C2	C7	H5	111.366
C2	C7	H6	110.533	C2	N9	C3	111.346
C2	C11	S8	110.444	C2	C11	H10	128.243
C3	S8	C11	88.879	H4	C7	H5	108.542
H4	C7	H6	107.196	H5	C7	H6	108.544
C7	C2	N9	119.290	C7	C2	C11	126.275
S8	C3	N9	114.896	S8	C11	H10	121.313
N9	C2	C11	114.435

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.172
2	C	0.373
3	C	0.385
4	H	0.153
5	H	0.129
6	H	0.153
7	C	-0.295
8	S	-0.191
9	N	-0.845
10	H	0.146
11	C	-0.179

	x	y	z	Total
	-0.184	-1.322	0.000	1.335
CHELPG
AIM
ESP

	x	y	z
x	13.643	0.311	0.000
y	0.311	11.126	0.000
z	0.000	0.000	7.337

<r²>	179.036
(<r²>)^1/2	13.380

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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