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	hartrees
Energy at 0K	-607.978603
Energy at 298.15K	-607.984660
HF Energy	-607.708881
Nuclear repulsion energy	272.864693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3133	1.47
2	A	3275	3109	1.19
3	A	3174	3013	14.37
4	A	3154	2993	13.34
5	A	3087	2930	20.85
6	A	1590	1509	19.50
7	A	1532	1454	18.54
8	A	1526	1449	5.75
9	A	1487	1412	39.10
10	A	1457	1383	3.00
11	A	1371	1301	13.10
12	A	1278	1213	1.13
13	A	1187	1127	3.85
14	A	1090	1034	3.43
15	A	1038	985	7.68
16	A	956	908	17.65
17	A	898	852	28.32
18	A	840	798	12.42
19	A	814	772	40.96
20	A	727	690	8.25
21	A	678	643	1.89
22	A	646	613	1.07
23	A	561	532	2.30
24	A	486	461	1.57
25	A	334	317	2.29
26	A	232	220	3.69
27	A	126	120	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-1.553	2.004	-0.000
C2	0.944	-0.004	-0.001
C3	-0.926	1.154	-0.001
H4	2.869	0.459	-0.771
H5	2.694	-1.206	-0.192
H6	2.838	0.129	0.964
C7	2.416	-0.167	0.000
S8	-1.546	-0.461	0.000
N9	0.372	1.208	0.001
H10	0.307	-2.075	0.000
C11	0.061	-1.048	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2034	1.0563	4.7470	5.3266	4.8710	4.5241	2.4650	2.0828	4.4822	3.4524
C2	3.2034		2.1986	2.1250	2.1320	2.1307	1.4819	2.5311	1.3401	2.1664	1.3671
C3	1.0563	2.1986		3.9342	4.3250	4.0186	3.5937	1.7299	1.2991	3.4554	2.4128
H4	4.7470	2.1250	3.9342		1.7713	1.7664	1.0918	4.5756	2.7188	3.6854	3.2790
H5	5.3266	2.1320	4.3250	1.7713		1.7717	1.0919	4.3092	3.3550	2.5480	2.6446
H6	4.8710	2.1307	4.0186	1.7664	1.7717		1.0933	4.5276	2.8593	3.4921	3.1666
C7	4.5241	1.4819	3.5937	1.0918	1.0919	1.0933		3.9731	2.4640	2.8441	2.5145
S8	2.4650	2.5311	1.7299	4.5756	4.3092	4.5276	3.9731		2.5430	2.4566	1.7109
N9	2.0828	1.3401	1.2991	2.7188	3.3550	2.8593	2.4640	2.5430		3.2836	2.2778
H10	4.4822	2.1664	3.4554	3.6854	2.5480	3.4921	2.8441	2.4566	3.2836		1.0554
C11	3.4524	1.3671	2.4128	3.2790	2.6446	3.1666	2.5145	1.7109	2.2778	1.0554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	122.583	H1	C3	N9	123.993
C2	C7	H4	110.395	C2	C7	H5	110.951
C2	C7	H6	110.759	C2	N9	C3	112.819
C2	C11	S8	110.134	C2	C11	H10	126.359
C3	S8	C11	89.052	H4	C7	H5	108.411
H4	C7	H6	107.878	H5	C7	H6	108.349
C7	C2	N9	121.565	C7	C2	C11	123.864
S8	C3	N9	113.423	S8	C11	H10	123.507
N9	C2	C11	114.571

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

using model chemistry: B2PLYP/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	0.206
2	C	0.290
3	C	-0.131
4	H	0.180
5	H	0.161
6	H	0.180
7	C	-0.505
8	S	0.258
9	N	-0.419
10	H	0.202
11	C	-0.423

	x	y	z
x	11.518	-0.240	0.000
y	-0.240	9.342	0.000
z	0.000	0.000	4.849

<r²>	179.995
(<r²>)^1/2	13.416

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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