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	hartrees
Energy at 0K	-608.280831
Energy at 298.15K	-608.286721
Nuclear repulsion energy	270.904484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3164	1.65
2	A	3152	3135	1.56
3	A	3049	3032	14.46
4	A	3014	2998	14.22
5	A	2965	2948	24.47
6	A	1504	1495	24.52
7	A	1443	1435	25.80
8	A	1440	1432	4.19
9	A	1417	1409	24.56
10	A	1375	1367	0.21
11	A	1295	1288	9.90
12	A	1210	1203	2.76
13	A	1119	1113	4.86
14	A	1033	1027	2.69
15	A	989	983	9.77
16	A	908	903	15.10
17	A	844	839	27.37
18	A	781	777	12.55
19	A	780	776	31.93
20	A	707	703	3.77
21	A	636	633	2.55
22	A	634	631	0.37
23	A	534	531	2.50
24	A	476	473	1.50
25	A	323	321	1.96
26	A	226	224	2.67
27	A	119	119	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	1.566	2.044	0.000
C2	-0.958	-0.038	-0.000
C3	0.909	1.176	0.000
H4	-2.897	0.308	0.886
H5	-2.761	-1.236	-0.001
H6	-2.897	0.309	-0.886
C7	-2.459	-0.179	-0.000
S8	1.583	-0.453	-0.000
N9	-0.397	1.235	-0.000
H10	-0.234	-2.140	0.001
C11	-0.046	-1.071	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2720	1.0883	4.8700	5.4299	4.8699	4.5983	2.4971	2.1234	4.5549	3.5075
C2	3.2720		2.2275	2.1601	2.1649	2.1601	1.5078	2.5745	1.3910	2.2232	1.3777
C3	1.0883	2.2275		4.0035	4.3923	4.0035	3.6310	1.7629	1.3079	3.5079	2.4419
H4	4.8700	2.1601	4.0035		1.7859	1.7715	1.1021	4.6301	2.8096	3.7247	3.2888
H5	5.4299	2.1649	4.3923	1.7859		1.7859	1.0992	4.4143	3.4196	2.6844	2.7203
H6	4.8699	2.1601	4.0035	1.7715	1.7859		1.1021	4.6300	2.8092	3.7255	3.2893
C7	4.5983	1.5078	3.6310	1.1021	1.0992	1.1021		4.0514	2.5001	2.9661	2.5726
S8	2.4971	2.5745	1.7629	4.6301	4.4143	4.6300	4.0514		2.6018	2.4794	1.7423
N9	2.1234	1.3910	1.3079	2.8096	3.4196	2.8092	2.5001	2.6018		3.3789	2.3323
H10	4.5549	2.2232	3.5079	3.7247	2.6844	3.7255	2.9661	2.4794	3.3789		1.0855
C11	3.5075	1.3777	2.4419	3.2888	2.7203	3.2893	2.5726	1.7423	2.3323	1.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.430	H1	C3	N9	124.540
C2	C7	H4	110.761	C2	C7	H5	111.317
C2	C7	H6	110.761	C2	N9	C3	111.206
C2	C11	S8	110.664	C2	C11	H10	128.597
C3	S8	C11	88.316	H4	C7	H5	108.441
H4	C7	H6	106.972	H5	C7	H6	108.444
C7	C2	N9	119.132	C7	C2	C11	126.082
S8	C3	N9	115.029	S8	C11	H10	120.739
N9	C2	C11	114.786

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.120
2	C	0.337
3	C	-0.035
4	H	0.126
5	H	0.108
6	H	0.126
7	C	-0.452
8	S	-0.056
9	N	-0.207
10	H	0.107
11	C	-0.174

	x	y	z	Total
	-0.044	-1.056	0.000	1.057
CHELPG
AIM
ESP

	x	y	z
x	12.736	-0.199	-0.000
y	-0.199	10.028	-0.000
z	-0.000	-0.000	5.581

<r²>	182.059
(<r²>)^1/2	13.493

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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