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	hartrees
Energy at 0K	-608.241432
Energy at 298.15K	-608.247494
Nuclear repulsion energy	273.383486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3145	1.42
2	A	3256	3115	1.31
3	A	3158	3021	13.60
4	A	3130	2995	12.18
5	A	3064	2932	21.73
6	A	1593	1524	32.42
7	A	1513	1448	49.61
8	A	1503	1438	3.58
9	A	1501	1436	6.81
10	A	1435	1373	3.22
11	A	1374	1314	13.85
12	A	1269	1214	0.98
13	A	1177	1126	3.66
14	A	1074	1027	5.33
15	A	1025	980	9.26
16	A	958	916	15.85
17	A	898	859	29.05
18	A	842	805	12.61
19	A	818	783	42.29
20	A	734	702	9.14
21	A	680	650	1.55
22	A	654	625	0.33
23	A	561	537	1.93
24	A	491	470	1.97
25	A	333	319	2.52
26	A	233	223	3.99
27	A	125	119	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.556	2.026	0.000
C2	-0.949	-0.037	-0.000
C3	0.905	1.158	0.000
H4	-2.872	0.310	0.882
H5	-2.741	-1.226	-0.001
H6	-2.872	0.311	-0.882
C7	-2.439	-0.175	-0.000
S8	1.567	-0.448	-0.000
N9	-0.391	1.225	-0.000
H10	-0.238	-2.127	0.001
C11	-0.044	-1.063	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2451	1.0845	4.8303	5.3894	4.8300	4.5617	2.4734	2.1057	4.5237	3.4786
C2	3.2451		2.2059	2.1437	2.1511	2.1437	1.4965	2.5496	1.3793	2.2085	1.3685
C3	1.0845	2.2059		3.9702	4.3569	3.9701	3.6004	1.7375	1.2977	3.4788	2.4157
H4	4.8303	2.1437	3.9702		1.7765	1.7640	1.0959	4.5888	2.7875	3.6956	3.2649
H5	5.3894	2.1511	4.3569	1.7765		1.7765	1.0935	4.3782	3.3958	2.6611	2.7023
H6	4.8300	2.1437	3.9701	1.7640	1.7765		1.0959	4.5888	2.7871	3.6964	3.2653
C7	4.5617	1.4965	3.6004	1.0959	1.0935	1.0959		4.0155	2.4810	2.9425	2.5544
S8	2.4734	2.5496	1.7375	4.5888	4.3782	4.5888	4.0155		2.5753	2.4651	1.7245
N9	2.1057	1.3793	1.2977	2.7875	3.3958	2.7871	2.4810	2.5753		3.3556	2.3140
H10	4.5237	2.2085	3.4788	3.6956	2.6611	3.6964	2.9425	2.4651	3.3556		1.0817
C11	3.4786	1.3685	2.4157	3.2649	2.7023	3.2653	2.5544	1.7245	2.3140	1.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.681	H1	C3	N9	123.994
C2	C7	H4	110.613	C2	C7	H5	111.358
C2	C7	H6	110.613	C2	N9	C3	110.940
C2	C11	S8	110.510	C2	C11	H10	128.292
C3	S8	C11	88.499	H4	C7	H5	108.468
H4	C7	H6	107.188	H5	C7	H6	108.470
C7	C2	N9	119.185	C7	C2	C11	126.089
S8	C3	N9	115.325	S8	C11	H10	121.199
N9	C2	C11	114.726

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.211	0.164
2	C	0.299	0.581
3	C	-0.169	0.052
4	H	0.196	0.200
5	H	0.176	0.161
6	H	0.196	0.200
7	C	-0.567	-0.691
8	S	0.271	0.016
9	N	-0.385	-0.482
10	H	0.207	0.248
11	C	-0.435	-0.446

	x	y	z	Total
	0.104	-1.170	0.000	1.175
CHELPG
AIM
ESP	0.118	-1.117	0.000	1.123

<r²>	179.101
(<r²>)^1/2	13.383

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

using model chemistry: B3PW91/6-31G*

States and conformations

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