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	hartrees
Energy at 0K	-45.643085
Energy at 298.15K	-45.649072
Nuclear repulsion energy	108.644299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3142	1.71
2	A	3223	3113	2.24
3	A	3135	3028	24.84
4	A	3110	3003	25.06
5	A	3050	2945	30.54
6	A	1568	1514	28.01
7	A	1484	1433	26.71
8	A	1476	1426	8.24
9	A	1469	1419	35.12
10	A	1413	1364	2.41
11	A	1349	1303	15.16
12	A	1248	1205	0.45
13	A	1155	1115	3.78
14	A	1053	1017	5.36
15	A	1006	971	8.40
16	A	935	903	15.69
17	A	870	840	29.33
18	A	817	789	61.72
19	A	816	788	10.99
20	A	741	716	9.30
21	A	662	639	1.92
22	A	643	621	0.01
23	A	546	527	2.09
24	A	478	461	2.52
25	A	319	309	2.68
26	A	229	221	5.54
27	A	136	131	0.57

Atom	x (Å)	y (Å)	z (Å)
H1	-2.126	-1.709	0.000
C2	0.658	0.015	0.000
C3	-1.361	-0.930	0.000
H4	2.546	-0.575	0.890
H5	2.607	0.978	-0.001
H6	2.546	-0.577	-0.890
C7	2.177	-0.036	-0.000
S8	-1.815	0.773	-0.000
N9	-0.071	-1.172	0.000
H10	0.224	2.210	0.000
C11	-0.113	1.175	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2751	1.0921	4.8893	5.4432	4.8888	4.6172	2.5019	2.1242	4.5705	3.5175
C2	3.2751		2.2294	2.1690	2.1740	2.1691	1.5200	2.5866	1.3932	2.2377	1.3932
C3	1.0921	2.2294		4.0224	4.4032	4.0221	3.6493	1.7629	1.3122	3.5181	2.4474
H4	4.8893	2.1690	4.0224		1.7920	1.7801	1.1043	4.6505	2.8277	3.7340	3.3058
H5	5.4432	2.1740	4.4032	1.7920		1.7920	1.1017	4.4271	3.4345	2.6830	2.7279
H6	4.8888	2.1691	4.0221	1.7801	1.7920		1.1042	4.6506	2.8271	3.7350	3.3064
C7	4.6172	1.5200	3.6493	1.1043	1.1017	1.1042		4.0734	2.5188	2.9770	2.5913
S8	2.5019	2.5866	1.7629	4.6505	4.4271	4.6506	4.0734		2.6123	2.4948	1.7484
N9	2.1242	1.3932	1.3122	2.8277	3.4345	2.8271	2.5188	2.6123		3.3952	2.3476
H10	4.5705	2.2377	3.5181	3.7340	2.6830	3.7350	2.9770	2.4948	3.3952		1.0888
C11	3.5175	1.3932	2.4474	3.3058	2.7279	3.3064	2.5913	1.7484	2.3476	1.0888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.584	H1	C3	N9	123.883
C2	C7	H4	110.484	C2	C7	H5	111.039
C2	C7	H6	110.489	C2	N9	C3	110.954
C2	C11	S8	110.326	C2	C11	H10	128.314
C3	S8	C11	88.373	H4	C7	H5	108.653
H4	C7	H6	107.422	H5	C7	H6	108.652
C7	C2	N9	119.619	C7	C2	C11	125.567
S8	C3	N9	115.533	S8	C11	H10	121.360
N9	C2	C11	114.814

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

using model chemistry: B3LYP/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	0.300
2	C	-0.347
3	C	-0.390
4	H	0.159
5	H	0.167
6	H	0.159
7	C	-0.391
8	S	-0.044
9	N	0.292
10	H	0.340
11	C	-0.245

	x	y	z	Total
	0.067	1.209	-0.000	1.211
CHELPG
AIM
ESP

	x	y	z
x	12.236	-0.682	-0.000
y	-0.682	10.063	0.000
z	-0.000	0.000	4.970

<r²>	128.003
(<r²>)^1/2	11.314

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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