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	hartrees
Energy at 0K	-608.368503
Energy at 298.15K	-608.374547
Nuclear repulsion energy	272.495381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3147	1.49
2	A	3245	3116	2.13
3	A	3139	3014	15.97
4	A	3110	2987	15.11
5	A	3055	2933	23.07
6	A	1586	1523	28.09
7	A	1514	1454	29.69
8	A	1507	1447	5.68
9	A	1495	1436	25.98
10	A	1442	1385	1.40
11	A	1360	1306	13.40
12	A	1266	1216	1.64
13	A	1174	1127	4.58
14	A	1080	1037	4.39
15	A	1028	988	8.66
16	A	950	912	16.53
17	A	881	846	30.14
18	A	824	791	11.25
19	A	817	785	37.99
20	A	735	705	7.66
21	A	668	642	2.34
22	A	652	626	0.51
23	A	556	534	2.50
24	A	487	468	1.91
25	A	333	320	2.25
26	A	232	223	3.45
27	A	129	124	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	1.554	2.033	0.000
C2	-0.952	-0.039	-0.000
C3	0.904	1.165	0.000
H4	-2.880	0.309	0.882
H5	-2.749	-1.227	-0.001
H6	-2.880	0.310	-0.882
C7	-2.447	-0.176	-0.000
S8	1.575	-0.450	-0.000
N9	-0.392	1.228	-0.000
H10	-0.241	-2.129	0.000
C11	-0.047	-1.065	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2520	1.0840	4.8386	5.3989	4.8383	4.5702	2.4828	2.1067	4.5329	3.4879
C2	3.2520		2.2129	2.1485	2.1543	2.1485	1.5007	2.5598	1.3848	2.2074	1.3682
C3	1.0840	2.2129		3.9789	4.3672	3.9787	3.6094	1.7487	1.2982	3.4880	2.4253
H4	4.8386	2.1485	3.9789		1.7766	1.7639	1.0961	4.6040	2.7945	3.6991	3.2696
H5	5.3989	2.1543	4.3672	1.7766		1.7766	1.0937	4.3930	3.4029	2.6649	2.7067
H6	4.8383	2.1485	3.9787	1.7639	1.7766		1.0961	4.6040	2.7941	3.6998	3.2701
C7	4.5702	1.5007	3.6094	1.0961	1.0937	1.0961		4.0304	2.4879	2.9456	2.5587
S8	2.4828	2.5598	1.7487	4.6040	4.3930	4.6040	4.0304		2.5850	2.4734	1.7348
N9	2.1067	1.3848	1.2982	2.7945	3.4029	2.7941	2.4879	2.5850		3.3600	2.3188
H10	4.5329	2.2074	3.4880	3.6991	2.6649	3.6998	2.9456	2.4734	3.3600		1.0812
C11	3.4879	1.3682	2.4253	3.2696	2.7067	3.2701	2.5587	1.7348	2.3188	1.0812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.621	H1	C3	N9	124.100
C2	C7	H4	110.688	C2	C7	H5	111.300
C2	C7	H6	110.687	C2	N9	C3	111.094
C2	C11	S8	110.610	C2	C11	H10	128.259
C3	S8	C11	88.251	H4	C7	H5	108.442
H4	C7	H6	107.145	H5	C7	H6	108.444
C7	C2	N9	119.075	C7	C2	C11	126.159
S8	C3	N9	115.279	S8	C11	H10	121.131
N9	C2	C11	114.766

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.182	0.109	0.152
2	C	0.308	0.474	0.563
3	C	-0.128	0.156	0.076
4	H	0.172	0.135	0.181
5	H	0.152	0.094	0.141
6	H	0.172	0.136	0.181
7	C	-0.503	-0.446	-0.624
8	S	0.237	-0.024	0.001
9	N	-0.381	-0.493	-0.485
10	H	0.176	0.206	0.235
11	C	-0.386	-0.348	-0.420

	x	y	z	Total
	0.096	-1.135	0.000	1.139
CHELPG	0.175	-1.105	0.000	1.119
AIM
ESP	0.106	-1.080	0.000	1.085

	x	y	z
x	11.743	-0.213	0.003
y	-0.213	9.443	0.000
z	0.003	0.000	4.882

<r²>	180.274
(<r²>)^1/2	13.427

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

using model chemistry: B3LYP/6-31G*

States and conformations

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