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	hartrees
Energy at 0K	-608.349026
Energy at 298.15K	-608.355154
Nuclear repulsion energy	274.555382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3133	1.50
2	A	3220	3096	0.61
3	A	3133	3013	11.95
4	A	3102	2983	10.15
5	A	3043	2926	20.10
6	A	1573	1513	39.09
7	A	1483	1426	46.75
8	A	1475	1419	0.39
9	A	1470	1413	7.07
10	A	1406	1352	4.22
11	A	1355	1303	13.28
12	A	1251	1203	0.98
13	A	1159	1115	3.64
14	A	1058	1017	3.20
15	A	1012	973	8.51
16	A	953	916	14.07
17	A	895	861	29.04
18	A	842	809	10.93
19	A	825	794	38.44
20	A	744	715	10.34
21	A	680	654	0.95
22	A	660	635	0.12
23	A	561	539	1.05
24	A	497	478	2.84
25	A	335	322	2.66
26	A	235	226	4.26
27	A	129	124	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.558	2.015	-0.000
C2	-0.946	-0.036	-0.000
C3	0.907	1.152	-0.000
H4	-2.859	0.316	0.879
H5	-2.736	-1.217	-0.000
H6	-2.859	0.316	-0.878
C7	-2.431	-0.171	0.000
S8	1.558	-0.447	0.000
N9	-0.386	1.218	-0.000
H10	-0.238	-2.121	-0.000
C11	-0.045	-1.060	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2371	1.0810	4.8136	5.3743	4.8134	4.5491	2.4619	2.1009	4.5090	3.4682
C2	3.2371		2.2012	2.1344	2.1441	2.1344	1.4913	2.5372	1.3737	2.2013	1.3639
C3	1.0810	2.2012		3.9563	4.3452	3.9562	3.5908	1.7266	1.2941	3.4675	2.4087
H4	4.8136	2.1344	3.9563		1.7712	1.7575	1.0919	4.5673	2.7755	3.6846	3.2531
H5	5.3743	2.1441	4.3452	1.7712		1.7712	1.0893	4.3619	3.3840	2.6559	2.6951
H6	4.8134	2.1344	3.9562	1.7575	1.7712		1.0919	4.5674	2.7752	3.6849	3.2534
C7	4.5491	1.4913	3.5908	1.0919	1.0893	1.0919		3.9985	2.4726	2.9343	2.5464
S8	2.4619	2.5372	1.7266	4.5673	4.3619	4.5674	3.9985		2.5591	2.4549	1.7162
N9	2.1009	1.3737	1.2941	2.7755	3.3840	2.7752	2.4726	2.5591		3.3419	2.3036
H10	4.5090	2.2013	3.4675	3.6846	2.6559	3.6849	2.9343	2.4549	3.3419		1.0778
C11	3.4682	1.3639	2.4087	3.2531	2.6951	3.2534	2.5464	1.7162	2.3036	1.0778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.795	H1	C3	N9	124.148
C2	C7	H4	110.471	C2	C7	H5	111.418
C2	C7	H6	110.472	C2	N9	C3	111.162
C2	C11	S8	110.398	C2	C11	H10	128.342
C3	S8	C11	88.793	H4	C7	H5	108.589
H4	C7	H6	107.174	H5	C7	H6	108.591
C7	C2	N9	119.260	C7	C2	C11	126.150
S8	C3	N9	115.058	S8	C11	H10	121.261
N9	C2	C11	114.590

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

using model chemistry: B3PW91/cc-pVTZ

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	0.134
2	C	0.099
3	C	-0.070
4	H	0.103
5	H	0.087
6	H	0.103
7	C	-0.246
8	S	0.077
9	N	-0.191
10	H	0.129
11	C	-0.223

	x	y	z	Total
	0.141	-1.213	0.000	1.221
CHELPG
AIM
ESP

<r²>	178.047
(<r²>)^1/2	13.343

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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