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	hartrees
Energy at 0K	-220.227248
Energy at 298.15K	-220.233228
Nuclear repulsion energy	190.835752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	3181	2.36
2	A	3290	3162	0.07
3	A	3157	3035	20.87
4	A	3131	3009	19.98
5	A	3052	2933	24.19
6	A	1578	1516	15.11
7	A	1509	1450	26.94
8	A	1502	1444	13.44
9	A	1479	1422	53.98
10	A	1448	1392	19.13
11	A	1331	1279	10.29
12	A	1250	1202	0.98
13	A	1175	1129	3.34
14	A	1088	1046	11.16
15	A	1035	995	9.76
16	A	915	879	11.28
17	A	834	801	32.64
18	A	830	798	81.86
19	A	773	743	1.35
20	A	773	743	11.61
21	A	664	638	0.27
22	A	629	604	12.02
23	A	542	521	7.08
24	A	474	455	4.74
25	A	328	316	3.18
26	A	232	223	5.80
27	A	124	119	0.57

Atom	x (Å)	y (Å)	z (Å)
H1	-2.254	-1.587	0.000
C2	0.615	0.050	-0.000
C3	-1.464	-0.848	0.000
H4	2.441	-0.656	0.884
H5	2.608	0.880	-0.000
H6	2.441	-0.656	-0.884
C7	2.112	-0.096	0.000
S8	-1.871	0.928	-0.000
N9	-0.183	-1.114	-0.000
H10	0.281	2.239	0.000
C11	-0.098	1.228	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3025	1.0816	4.8674	5.4516	4.8671	4.6132	2.5435	2.1242	4.5894	3.5456
C2	3.3025		2.2641	2.1487	2.1591	2.1486	1.5045	2.6358	1.4109	2.2141	1.3772
C3	1.0816	2.2641		4.0085	4.4232	4.0084	3.6540	1.8217	1.3083	3.5460	2.4851
H4	4.8674	2.1487	4.0085		1.7802	1.7677	1.0970	4.6779	2.8067	3.7185	3.2835
H5	5.4516	2.1591	4.4232	1.7802		1.7802	1.0948	4.4788	3.4299	2.6942	2.7284
H6	4.8671	2.1486	4.0084	1.7677	1.7802		1.0970	4.6780	2.8064	3.7188	3.2837
C7	4.6132	1.5045	3.6540	1.0970	1.0948	1.0970		4.1122	2.5105	2.9670	2.5767
S8	2.5435	2.6358	1.8217	4.6779	4.4788	4.6780	4.1122		2.6490	2.5200	1.7978
N9	2.1242	1.4109	1.3083	2.8067	3.4299	2.8064	2.5105	2.6490		3.3848	2.3438
H10	4.5894	2.2141	3.5460	3.7185	2.6942	3.7188	2.9670	2.5200	3.3848		1.0795
C11	3.5456	1.3772	2.4851	3.2835	2.7284	3.2837	2.5767	1.7978	2.3438	1.0795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.180	H1	C3	N9	125.186
C2	C7	H4	110.384	C2	C7	H5	111.357
C2	C7	H6	110.382	C2	N9	C3	112.690
C2	C11	S8	111.547	C2	C11	H10	128.238
C3	S8	C11	86.719	H4	C7	H5	108.622
H4	C7	H6	107.357	H5	C7	H6	108.625
C7	C2	N9	118.847	C7	C2	C11	126.744
S8	C3	N9	114.634	S8	C11	H10	120.214
N9	C2	C11	114.409

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

using model chemistry: B3LYP/LANL2DZ

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	0.265
2	C	0.373
3	C	-0.443
4	H	0.229
5	H	0.207
6	H	0.229
7	C	-0.690
8	S	0.243
9	N	-0.031
10	H	0.270
11	C	-0.651

	x	y	z	Total
	0.389	1.185	0.000	1.247
CHELPG
AIM
ESP

	x	y	z
x	11.508	-0.604	-0.000
y	-0.604	9.855	0.002
z	-0.000	0.002	4.235

<r²>	150.966
(<r²>)^1/2	12.287

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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