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	hartrees
Energy at 0K	-606.432969
Energy at 298.15K	-606.439444
Nuclear repulsion energy	276.185015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3090	2.57
2	A	3363	3055	1.74
3	A	3244	2948	22.02
4	A	3223	2929	18.52
5	A	3170	2880	26.95
6	A	1735	1576	60.10
7	A	1621	1473	36.17
8	A	1603	1457	6.28
9	A	1594	1448	6.26
10	A	1538	1397	1.68
11	A	1460	1327	25.75
12	A	1363	1238	0.70
13	A	1256	1141	6.57
14	A	1162	1056	2.17
15	A	1102	1001	5.33
16	A	1019	926	20.87
17	A	968	880	26.73
18	A	931	846	35.20
19	A	905	823	6.30
20	A	848	771	23.41
21	A	725	659	1.71
22	A	715	650	0.59
23	A	593	539	1.61
24	A	523	475	5.31
25	A	356	324	2.78
26	A	251	228	4.94
27	A	158	144	0.54

Atom	x (Å)	y (Å)	z (Å)
H1	1.540	2.002	0.000
C2	-0.936	-0.046	-0.000
C3	0.902	1.141	0.000
H4	-2.840	0.329	0.874
H5	-2.741	-1.194	-0.001
H6	-2.840	0.330	-0.874
C7	-2.427	-0.159	-0.000
S8	1.550	-0.443	-0.000
N9	-0.368	1.209	0.000
H10	-0.256	-2.107	0.000
C11	-0.053	-1.058	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2132	1.0717	4.7691	5.3421	4.7689	4.5174	2.4453	2.0663	4.4841	3.4501
C2	3.2132		2.1878	2.1287	2.1389	2.1287	1.4955	2.5172	1.3781	2.1694	1.3424
C3	1.0717	2.1878		3.9273	4.3267	3.9271	3.5737	1.7117	1.2721	3.4479	2.3976
H4	4.7691	2.1287	3.9273		1.7593	1.7482	1.0832	4.5423	2.7654	3.6568	3.2332
H5	5.3421	2.1389	4.3267	1.7593		1.7593	1.0814	4.3560	3.3770	2.6469	2.6908
H6	4.7689	2.1287	3.9271	1.7482	1.7593		1.0832	4.5424	2.7650	3.6576	3.2336
C7	4.5174	1.4955	3.5737	1.0832	1.0814	1.0832		3.9872	2.4720	2.9164	2.5382
S8	2.4453	2.5172	1.7117	4.5423	4.3560	4.5424	3.9872		2.5322	2.4555	1.7173
N9	2.0663	1.3781	1.2721	2.7654	3.3770	2.7650	2.4720	2.5322		3.3180	2.2894
H10	4.4841	2.1694	3.4479	3.6568	2.6469	3.6576	2.9164	2.4555	3.3180		1.0679
C11	3.4501	1.3424	2.3976	3.2332	2.6908	3.2336	2.5382	1.7173	2.2894	1.0679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.208	H1	C3	N9	123.452
C2	C7	H4	110.251	C2	C7	H5	111.180
C2	C7	H6	110.250	C2	N9	C3	111.222
C2	C11	S8	110.112	C2	C11	H10	127.958
C3	S8	C11	88.728	H4	C7	H5	108.733
H4	C7	H6	107.599	H5	C7	H6	108.735
C7	C2	N9	118.625	C7	C2	C11	126.776
S8	C3	N9	115.339	S8	C11	H10	121.930
N9	C2	C11	114.598

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.158
2	C	0.343
3	C	0.636
4	H	0.134
5	H	0.111
6	H	0.134
7	C	-0.165
8	S	-0.275
9	N	-1.128
10	H	0.136
11	C	-0.084

	x	y	z	Total
	0.148	-1.195	0.000	1.205
CHELPG
AIM
ESP

	x	y	z
x	12.523	-0.355	0.000
y	-0.355	10.263	-0.000
z	0.000	-0.000	7.068

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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