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	hartrees
Energy at 0K	-599.436782
Energy at 298.15K	-599.442978
Nuclear repulsion energy	272.237693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3071	19.81
2	A	3756	3067	0.23
3	A	3735	3050	0.05
4	A	3715	3034	12.53
5	A	3565	2911	0.78
6	A	1927	1574	4.90
7	A	1818	1485	4.13
8	A	1810	1478	1.71
9	A	1795	1466	32.57
10	A	1720	1405	2.14
11	A	1557	1272	18.46
12	A	1446	1180	2.88
13	A	1363	1113	6.84
14	A	1265	1033	4.81
15	A	1201	981	8.99
16	A	1080	882	13.29
17	A	1044	853	4.46
18	A	1009	824	6.47
19	A	994	812	11.07
20	A	975	796	2.66
21	A	790	645	1.22
22	A	714	583	1.29
23	A	642	524	4.31
24	A	519	423	1.17
25	A	355	290	1.53
26	A	264	216	2.06
27	A	113	92	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	1.579	2.010	0.000
C2	-0.948	-0.053	0.000
C3	0.923	1.147	0.000
H4	-2.882	0.312	0.879
H5	-2.763	-1.215	-0.000
H6	-2.883	0.313	-0.879
C7	-2.463	-0.172	0.000
S8	1.569	-0.462	-0.000
N9	-0.370	1.263	0.000
H10	-0.276	-2.105	0.000
C11	-0.059	-1.049	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2627	1.0846	4.8544	5.4092	4.8542	4.5935	2.4722	2.0880	4.5139	3.4705
C2	3.2627		2.2225	2.1558	2.1551	2.1558	1.5193	2.5502	1.4369	2.1589	1.3350
C3	1.0846	2.2225		3.9935	4.3777	3.9934	3.6331	1.7342	1.2978	3.4657	2.4056
H4	4.8544	2.1558	3.9935		1.7659	1.7580	1.0875	4.6030	2.8264	3.6612	3.2549
H5	5.4092	2.1551	4.3777	1.7659		1.7659	1.0856	4.3973	3.4445	2.6415	2.7091
H6	4.8542	2.1558	3.9934	1.7580	1.7659		1.0875	4.6031	2.8261	3.6617	3.2552
C7	4.5935	1.5193	3.6331	1.0875	1.0856	1.0875		4.0423	2.5369	2.9186	2.5587
S8	2.4722	2.5502	1.7342	4.6030	4.3973	4.6031	4.0423		2.5951	2.4705	1.7309
N9	2.0880	1.4369	1.2978	2.8264	3.4445	2.8261	2.5369	2.5951		3.3685	2.3324
H10	4.5139	2.1589	3.4657	3.6612	2.6415	3.6617	2.9186	2.4705	3.3685		1.0777
C11	3.4705	1.3350	2.4056	3.2549	2.7091	3.2552	2.5587	1.7309	2.3324	1.0777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.837	H1	C3	N9	122.172
C2	C7	H4	110.484	C2	C7	H5	110.545
C2	C7	H6	110.483	C2	N9	C3	108.618
C2	C11	S8	111.921	C2	C11	H10	126.644
C3	S8	C11	87.934	H4	C7	H5	108.701
H4	C7	H6	107.852	H5	C7	H6	108.701
C7	C2	N9	118.197	C7	C2	C11	127.267
S8	C3	N9	116.991	S8	C11	H10	121.434
N9	C2	C11	114.536

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

using model chemistry: HF/STO-3G

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	0.083
2	C	0.069
3	C	-0.069
4	H	0.074
5	H	0.066
6	H	0.074
7	C	-0.182
8	S	0.256
9	N	-0.254
10	H	0.078
11	C	-0.195

	x	y	z	Total
	0.818	-1.500	-0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	6.508	0.085	-0.000
y	0.085	5.315	0.000
z	-0.000	0.000	1.628

<r²>	179.298
(<r²>)^1/2	13.390

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

using model chemistry: HF/STO-3G

States and conformations

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