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	hartrees
Energy at 0K	-44.317741
Energy at 298.15K	-44.324100
Nuclear repulsion energy	108.574990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3141	4.18
2	A	3472	3130	2.45
3	A	3323	2995	43.69
4	A	3305	2979	42.79
5	A	3227	2909	46.27
6	A	1742	1570	16.16
7	A	1627	1467	67.02
8	A	1623	1463	26.50
9	A	1614	1455	11.01
10	A	1572	1417	6.50
11	A	1448	1305	15.89
12	A	1352	1219	1.89
13	A	1266	1141	5.61
14	A	1193	1075	5.14
15	A	1127	1016	5.23
16	A	995	897	19.34
17	A	952	859	37.01
18	A	892	804	38.29
19	A	877	791	20.98
20	A	849	765	6.41
21	A	713	643	0.40
22	A	702	633	5.83
23	A	580	523	7.20
24	A	498	449	10.61
25	A	345	311	2.99
26	A	249	225	6.56
27	A	149	134	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	-2.094	-1.728	-0.000
C2	0.669	0.042	0.000
C3	-1.353	-0.952	0.000
H4	2.524	-0.585	0.880
H5	2.626	0.946	-0.001
H6	2.523	-0.586	-0.879
C7	2.178	-0.044	0.000
S8	-1.840	0.777	0.000
N9	-0.078	-1.161	-0.000
H10	0.239	2.198	-0.000
C11	-0.091	1.180	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2806	1.0721	4.8372	5.4244	4.8365	4.5914	2.5177	2.0936	4.5664	3.5305
C2	3.2806		2.2533	2.1464	2.1560	2.1463	1.5118	2.6138	1.4158	2.1987	1.3683
C3	1.0721	2.2533		3.9924	4.4090	3.9920	3.6463	1.7964	1.2922	3.5298	2.4778
H4	4.8372	2.1464	3.9924		1.7693	1.7586	1.0888	4.6546	2.8061	3.7067	3.2748
H5	5.4244	2.1560	4.4090	1.7693		1.7693	1.0870	4.4686	3.4281	2.6954	2.7269
H6	4.8365	2.1463	3.9920	1.7586	1.7693		1.0888	4.6548	2.8055	3.7074	3.2752
C7	4.5914	1.5118	3.6463	1.0888	1.0870	1.0888		4.1007	2.5174	2.9646	2.5782
S8	2.5177	2.6138	1.7964	4.6546	4.4686	4.6548	4.1007		2.6189	2.5177	1.7943
N9	2.0936	1.4158	1.2922	2.8061	3.4281	2.8055	2.5174	2.6189		3.3739	2.3408
H10	4.5664	2.1987	3.5298	3.7067	2.6954	3.7074	2.9646	2.5177	3.3739		1.0703
C11	3.5305	1.3683	2.4778	3.2748	2.7269	3.2752	2.5782	1.7943	2.3408	1.0703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.631	H1	C3	N9	124.374
C2	C7	H4	110.186	C2	C7	H5	111.063
C2	C7	H6	110.182	C2	N9	C3	112.547
C2	C11	S8	110.760	C2	C11	H10	128.323
C3	S8	C11	87.268	H4	C7	H5	108.807
H4	C7	H6	107.715	H5	C7	H6	108.807
C7	C2	N9	118.574	C7	C2	C11	126.995
S8	C3	N9	114.995	S8	C11	H10	120.917
N9	C2	C11	114.431

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

using model chemistry: HF/CEP-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	0.277
2	C	-0.245
3	C	-0.453
4	H	0.128
5	H	0.124
6	H	0.128
7	C	-0.239
8	S	0.179
9	N	0.161
10	H	0.313
11	C	-0.373

	x	y	z	Total
	0.403	1.161	-0.000	1.229
CHELPG
AIM
ESP

	x	y	z
x	11.099	-0.714	0.000
y	-0.714	9.426	-0.000
z	0.000	-0.000	4.267

<r²>	129.532
(<r²>)^1/2	11.381

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

using model chemistry: HF/CEP-31G

States and conformations

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