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	hartrees
Energy at 0K	-608.384192
Energy at 298.15K	-608.390383
HF Energy	-608.384192
Nuclear repulsion energy	274.904995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3133	1.63
2	A	3236	3093	0.57
3	A	3149	3010	12.70
4	A	3133	2995	10.77
5	A	3064	2930	20.45
6	A	1603	1532	40.19
7	A	1500	1434	46.25
8	A	1495	1430	2.33
9	A	1482	1417	7.30
10	A	1424	1361	5.40
11	A	1369	1309	14.79
12	A	1253	1198	1.34
13	A	1179	1128	4.18
14	A	1075	1027	3.25
15	A	1024	979	7.81
16	A	960	918	14.19
17	A	901	861	31.01
18	A	855	817	31.36
19	A	851	814	9.64
20	A	744	711	17.24
21	A	686	656	1.02
22	A	666	637	0.04
23	A	564	540	1.15
24	A	498	476	3.58
25	A	339	324	2.63
26	A	235	224	4.32
27	A	143	137	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	1.563	2.010	0.001
C2	-0.942	-0.036	0.000
C3	0.911	1.150	0.001
H4	-2.850	0.320	0.879
H5	-2.731	-1.211	-0.000
H6	-2.850	0.320	-0.880
C7	-2.428	-0.166	-0.000
S8	1.552	-0.449	-0.001
N9	-0.379	1.219	-0.000
H10	-0.250	-2.117	0.002
C11	-0.050	-1.060	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2341	1.0792	4.8061	5.3678	4.8062	4.5452	2.4589	2.0970	4.5080	3.4678
C2	3.2341		2.1998	2.1312	2.1407	2.1313	1.4918	2.5271	1.3757	2.1926	1.3570
C3	1.0792	2.1998		3.9502	4.3404	3.9504	3.5886	1.7223	1.2923	3.4674	2.4096
H4	4.8061	2.1312	3.9502		1.7701	1.7586	1.0899	4.5542	2.7721	3.6701	3.2425
H5	5.3678	2.1407	4.3404	1.7701		1.7701	1.0885	4.3501	3.3819	2.6408	2.6850
H6	4.8062	2.1313	3.9504	1.7586	1.7701		1.0899	4.5537	2.7719	3.6708	3.2430
C7	4.5452	1.4918	3.5886	1.0899	1.0885	1.0899		3.9894	2.4727	2.9237	2.5398
S8	2.4589	2.5271	1.7223	4.5542	4.3501	4.5537	3.9894		2.5518	2.4559	1.7145
N9	2.0970	1.3757	1.2923	2.7721	3.3819	2.7719	2.4727	2.5518		3.3390	2.3026
H10	4.5080	2.1926	3.4674	3.6701	2.6408	3.6708	2.9237	2.4559	3.3390		1.0763
C11	3.4678	1.3570	2.4096	3.2425	2.6850	3.2430	2.5398	1.7145	2.3026	1.0763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.006	H1	C3	N9	124.077
C2	C7	H4	110.311	C2	C7	H5	111.163
C2	C7	H6	110.313	C2	N9	C3	111.039
C2	C11	S8	110.180	C2	C11	H10	128.229
C3	S8	C11	89.033	H4	C7	H5	108.699
H4	C7	H6	107.559	H5	C7	H6	108.700
C7	C2	N9	119.097	C7	C2	C11	126.072
S8	C3	N9	114.917	S8	C11	H10	121.591
N9	C2	C11	114.831

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.139
2	C	0.088
3	C	-0.085
4	H	0.098
5	H	0.084
6	H	0.098
7	C	-0.229
8	S	0.098
9	N	-0.181
10	H	0.144
11	C	-0.252

	x	y	z	Total
	0.184	-1.237	0.000	1.251
CHELPG
AIM
ESP

	x	y	z
x	12.654	-0.247	0.000
y	-0.247	10.269	0.000
z	0.000	0.000	6.066

<r²>	177.682
(<r²>)^1/2	13.330

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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