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	hartrees
Energy at 0K	-608.261582
Energy at 298.15K	-608.267435
HF Energy	-608.261582
Nuclear repulsion energy	269.943773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3164	1.69
2	A	3162	3137	2.93
3	A	3056	3031	17.09
4	A	3023	2998	17.51
5	A	2974	2950	26.49
6	A	1522	1510	17.85
7	A	1470	1458	5.08
8	A	1469	1457	26.88
9	A	1433	1421	33.21
10	A	1403	1391	1.08
11	A	1305	1294	10.08
12	A	1223	1213	2.11
13	A	1134	1125	4.89
14	A	1048	1040	3.84
15	A	999	991	9.07
16	A	912	904	15.72
17	A	844	837	27.91
18	A	778	772	12.31
19	A	770	763	39.39
20	A	695	689	3.86
21	A	632	627	3.63
22	A	626	621	0.35
23	A	534	529	3.33
24	A	470	466	1.33
25	A	324	322	2.04
26	A	224	223	3.04
27	A	124	123	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	1.563	2.048	0.000
C2	-0.963	-0.045	-0.000
C3	0.908	1.174	0.000
H4	-2.904	0.312	0.887
H5	-2.781	-1.234	-0.001
H6	-2.904	0.314	-0.886
C7	-2.471	-0.178	-0.000
S8	1.592	-0.450	0.000
N9	-0.397	1.235	-0.000
H10	-0.236	-2.145	-0.000
C11	-0.045	-1.073	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2803	1.0923	4.8741	5.4445	4.8734	4.6069	2.4990	2.1220	4.5623	3.5112
C2	3.2803		2.2332	2.1640	2.1725	2.1640	1.5133	2.5867	1.3989	2.2223	1.3789
C3	1.0923	2.2332		4.0084	4.4057	4.0079	3.6394	1.7619	1.3071	3.5099	2.4407
H4	4.8741	2.1640	4.0084		1.7869	1.7739	1.1026	4.6455	2.8151	3.7340	3.2990
H5	5.4445	2.1725	4.4057	1.7869		1.7869	1.1004	4.4426	3.4318	2.7038	2.7414
H6	4.8734	2.1640	4.0079	1.7739	1.7869		1.1026	4.6459	2.8143	3.7351	3.2996
C7	4.6069	1.5133	3.6394	1.1026	1.1004	1.1026		4.0713	2.5089	2.9769	2.5858
S8	2.4990	2.5867	1.7619	4.6455	4.4426	4.6459	4.0713		2.6067	2.4918	1.7508
N9	2.1220	1.3989	1.3071	2.8151	3.4318	2.8143	2.5089	2.6067		3.3831	2.3347
H10	4.5623	2.2223	3.5099	3.7340	2.7038	3.7351	2.9769	2.4918	3.3831		1.0882
C11	3.5112	1.3789	2.4407	3.2990	2.7414	3.2996	2.5858	1.7508	2.3347	1.0882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.398	H1	C3	N9	124.113
C2	C7	H4	110.653	C2	C7	H5	111.462
C2	C7	H6	110.651	C2	N9	C3	111.184
C2	C11	S8	110.921	C2	C11	H10	128.132
C3	S8	C11	88.028	H4	C7	H5	108.408
H4	C7	H6	107.114	H5	C7	H6	108.410
C7	C2	N9	118.915	C7	C2	C11	126.707
S8	C3	N9	115.489	S8	C11	H10	120.946
N9	C2	C11	114.378

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

using model chemistry: BLYP/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
1	H	0.159
2	C	0.321
3	C	-0.115
4	H	0.158
5	H	0.138
6	H	0.158
7	C	-0.475
8	S	0.215
9	N	-0.357
10	H	0.149
11	C	-0.350

	x	y	z	Total
	0.005	-1.070	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	12.261	-0.229	0.001
y	-0.229	9.757	0.000
z	0.001	0.000	4.933

<r²>	183.173
(<r²>)^1/2	13.534

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

using model chemistry: BLYP/6-31G*

States and conformations

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