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	hartrees
Energy at 0K	-608.274286
Energy at 298.15K	-608.280373
Nuclear repulsion energy	272.991220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3153	1.85
2	A	3230	3117	0.19
3	A	3156	3045	10.30
4	A	3124	3015	9.02
5	A	3051	2944	22.04
6	A	1586	1530	38.09
7	A	1501	1448	36.84
8	A	1455	1404	10.46
9	A	1444	1393	7.21
10	A	1393	1345	5.48
11	A	1358	1311	12.33
12	A	1241	1197	1.24
13	A	1149	1108	3.28
14	A	1045	1008	4.80
15	A	1003	968	10.45
16	A	954	921	13.06
17	A	892	860	28.46
18	A	835	806	10.41
19	A	813	784	37.34
20	A	731	706	9.18
21	A	679	655	1.14
22	A	655	632	0.13
23	A	559	540	1.77
24	A	491	474	2.30
25	A	335	323	2.60
26	A	234	225	4.15
27	A	127	122	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.559	2.033	0.000
C2	-0.951	-0.037	0.000
C3	0.903	1.160	0.000
H4	-2.874	0.313	0.886
H5	-2.745	-1.232	-0.000
H6	-2.874	0.314	-0.885
C7	-2.439	-0.177	-0.000
S8	1.570	-0.447	-0.000
N9	-0.394	1.225	-0.000
H10	-0.237	-2.136	0.000
C11	-0.044	-1.065	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2527	1.0913	4.8360	5.4019	4.8359	4.5682	2.4799	2.1134	4.5389	3.4880
C2	3.2527		2.2068	2.1456	2.1559	2.1456	1.4952	2.5538	1.3792	2.2178	1.3715
C3	1.0913	2.2068		3.9708	4.3626	3.9707	3.6003	1.7400	1.2993	3.4877	2.4186
H4	4.8360	2.1456	3.9708		1.7859	1.7710	1.1014	4.5941	2.7862	3.7066	3.2700
H5	5.4019	2.1559	4.3626	1.7859		1.7859	1.0985	4.3854	3.4006	2.6664	2.7062
H6	4.8359	2.1456	3.9707	1.7710	1.7859		1.1014	4.5941	2.7861	3.7068	3.2701
C7	4.5682	1.4952	3.6003	1.1014	1.0985	1.1014		4.0183	2.4797	2.9483	2.5551
S8	2.4799	2.5538	1.7400	4.5941	4.3854	4.5941	4.0183		2.5798	2.4727	1.7279
N9	2.1134	1.3792	1.2993	2.7862	3.4006	2.7861	2.4797	2.5798		3.3652	2.3174
H10	4.5389	2.2178	3.4877	3.7066	2.6664	3.7068	2.9483	2.4727	3.3652		1.0880
C11	3.4880	1.3715	2.4186	3.2700	2.7062	3.2701	2.5551	1.7279	2.3174	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.569	H1	C3	N9	124.033
C2	C7	H4	110.529	C2	C7	H5	111.526
C2	C7	H6	110.528	C2	N9	C3	110.915
C2	C11	S8	110.441	C2	C11	H10	128.404
C3	S8	C11	88.443	H4	C7	H5	108.543
H4	C7	H6	107.029	H5	C7	H6	108.545
C7	C2	N9	119.181	C7	C2	C11	126.017
S8	C3	N9	115.398	S8	C11	H10	121.155
N9	C2	C11	114.803

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

using model chemistry: B3PW91/cc-pVDZ

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	0.057
2	C	0.010
3	C	-0.027
4	H	0.066
5	H	0.041
6	H	0.066
7	C	0.002
8	S	0.131
9	N	-0.206
10	H	0.037
11	C	-0.179

	x	y	z	Total
	0.120	-1.101	0.000	1.107
CHELPG
AIM
ESP

<r²>	179.543
(<r²>)^1/2	13.399

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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