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	hartrees
Energy at 0K	-608.397055
Energy at 298.15K	-608.403188
Nuclear repulsion energy	274.390029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3137	1.59
2	A	3241	3101	0.44
3	A	3155	3019	13.43
4	A	3127	2991	12.24
5	A	3062	2929	20.24
6	A	1594	1525	39.18
7	A	1506	1441	45.88
8	A	1488	1423	7.26
9	A	1477	1413	8.64
10	A	1415	1354	7.01
11	A	1370	1311	14.62
12	A	1262	1207	1.07
13	A	1170	1119	3.42
14	A	1064	1018	3.78
15	A	1018	974	9.05
16	A	963	921	14.92
17	A	900	861	33.85
18	A	845	808	10.55
19	A	824	788	44.44
20	A	740	708	12.57
21	A	685	656	1.17
22	A	660	631	0.19
23	A	564	540	1.66
24	A	494	473	2.83
25	A	336	321	2.79
26	A	235	225	4.96
27	A	128	123	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	1.554	2.017	0.000
C2	-0.946	-0.037	-0.000
C3	0.903	1.154	-0.000
H4	-2.858	0.313	0.880
H5	-2.735	-1.220	-0.001
H6	-2.858	0.315	-0.879
C7	-2.432	-0.173	0.000
S8	1.561	-0.446	0.000
N9	-0.388	1.219	-0.000
H10	-0.235	-2.121	-0.000
C11	-0.045	-1.060	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2360	1.0815	4.8111	5.3736	4.8105	4.5479	2.4634	2.0999	4.5090	3.4681
C2	3.2360		2.1993	2.1338	2.1445	2.1338	1.4916	2.5402	1.3742	2.2022	1.3634
C3	1.0815	2.1993		3.9530	4.3437	3.9526	3.5887	1.7300	1.2925	3.4674	2.4083
H4	4.8111	2.1338	3.9530		1.7724	1.7596	1.0923	4.5693	2.7742	3.6851	3.2518
H5	5.3736	2.1445	4.3437	1.7724		1.7725	1.0899	4.3650	3.3845	2.6571	2.6947
H6	4.8105	2.1338	3.9526	1.7596	1.7725		1.0923	4.5696	2.7735	3.6860	3.2524
C7	4.5479	1.4916	3.5887	1.0923	1.0899	1.0923		4.0018	2.4725	2.9358	2.5461
S8	2.4634	2.5402	1.7300	4.5693	4.3650	4.5696	4.0018		2.5632	2.4563	1.7193
N9	2.0999	1.3742	1.2925	2.7742	3.3845	2.7735	2.4725	2.5632		3.3436	2.3046
H10	4.5090	2.2022	3.4674	3.6851	2.6571	3.6860	2.9358	2.4563	3.3436		1.0782
C11	3.4681	1.3634	2.4083	3.2518	2.6947	3.2524	2.5461	1.7193	2.3046	1.0782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.612	H1	C3	N9	124.153
C2	C7	H4	110.383	C2	C7	H5	111.394
C2	C7	H6	110.382	C2	N9	C3	111.085
C2	C11	S8	110.450	C2	C11	H10	128.450
C3	S8	C11	88.568	H4	C7	H5	108.628
H4	C7	H6	107.305	H5	C7	H6	108.632
C7	C2	N9	119.193	C7	C2	C11	126.144
S8	C3	N9	115.235	S8	C11	H10	121.100
N9	C2	C11	114.662

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

using model chemistry: mPW1PW91/6-311G**

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	0.149
2	C	0.072
3	C	-0.104
4	H	0.142
5	H	0.119
6	H	0.142
7	C	-0.261
8	S	0.257
9	N	-0.309
10	H	0.147
11	C	-0.354

	x	y	z	Total
	0.162	-1.182	0.000	1.193
CHELPG
AIM
ESP

	x	y	z
x	12.232	-0.333	-0.000
y	-0.333	9.813	0.000
z	-0.000	0.000	5.238

<r²>	178.304
(<r²>)^1/2	13.353

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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