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	hartrees
Energy at 0K	-608.336592
Energy at 298.15K	-608.342723
Nuclear repulsion energy	273.914019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3140	1.25
2	A	3269	3111	0.07
3	A	3173	3020	12.03
4	A	3147	2995	8.87
5	A	3075	2927	21.68
6	A	1598	1521	40.12
7	A	1511	1438	48.82
8	A	1492	1420	6.97
9	A	1484	1412	8.61
10	A	1422	1354	7.15
11	A	1377	1310	13.94
12	A	1269	1207	0.60
13	A	1177	1120	3.48
14	A	1065	1014	3.35
15	A	1021	972	8.12
16	A	964	918	13.75
17	A	904	861	31.06
18	A	851	810	10.34
19	A	828	788	47.31
20	A	738	703	14.02
21	A	687	654	1.55
22	A	660	628	0.13
23	A	565	538	1.51
24	A	493	469	2.60
25	A	337	321	3.00
26	A	236	224	5.23
27	A	133	127	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.556	2.020	0.000
C2	-0.949	-0.037	-0.000
C3	0.906	1.155	0.000
H4	-2.864	0.312	0.881
H5	-2.738	-1.221	-0.001
H6	-2.864	0.314	-0.880
C7	-2.436	-0.173	0.000
S8	1.563	-0.446	0.000
N9	-0.389	1.221	-0.000
H10	-0.237	-2.125	-0.000
C11	-0.044	-1.062	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2417	1.0825	4.8202	5.3807	4.8197	4.5553	2.4668	2.1034	4.5166	3.4732
C2	3.2417		2.2050	2.1369	2.1458	2.1369	1.4934	2.5453	1.3769	2.2060	1.3680
C3	1.0825	2.2050		3.9627	4.3507	3.9624	3.5965	1.7306	1.2974	3.4733	2.4121
H4	4.8202	2.1369	3.9627		1.7738	1.7618	1.0934	4.5774	2.7798	3.6902	3.2591
H5	5.3807	2.1458	4.3507	1.7738		1.7738	1.0911	4.3705	3.3887	2.6590	2.6992
H6	4.8197	2.1369	3.9624	1.7618	1.7738		1.0934	4.5777	2.7792	3.6909	3.2596
C7	4.5553	1.4934	3.5965	1.0934	1.0911	1.0934		4.0086	2.4765	2.9402	2.5525
S8	2.4668	2.5453	1.7306	4.5774	4.3705	4.5777	4.0086		2.5678	2.4615	1.7208
N9	2.1034	1.3769	1.2974	2.7798	3.3887	2.7792	2.4765	2.5678		3.3496	2.3097
H10	4.5166	2.2060	3.4733	3.6902	2.6590	3.6909	2.9402	2.4615	3.3496		1.0800
C11	3.4732	1.3680	2.4121	3.2591	2.6992	3.2596	2.5525	1.7208	2.3097	1.0800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.792	H1	C3	N9	123.968
C2	C7	H4	110.451	C2	C7	H5	111.299
C2	C7	H6	110.450	C2	N9	C3	111.042
C2	C11	S8	110.462	C2	C11	H10	128.233
C3	S8	C11	88.673	H4	C7	H5	108.587
H4	C7	H6	107.349	H5	C7	H6	108.590
C7	C2	N9	119.209	C7	C2	C11	126.208
S8	C3	N9	115.240	S8	C11	H10	121.306
N9	C2	C11	114.583

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

using model chemistry: mPW1PW91/6-31+G**

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	0.193
2	C	-0.115
3	C	-0.044
4	H	0.190
5	H	0.166
6	H	0.190
7	C	-0.761
8	S	0.075
9	N	-0.066
10	H	0.196
11	C	-0.026

	x	y	z	Total
	0.210	-1.328	0.000	1.345
CHELPG
AIM
ESP

<r²>	179.034
(<r²>)^1/2	13.380

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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